ISDA: 9MAK

A1EM5
K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EM5

IUPAC Name: ~{N}4-(9-ethylcarbazol-3-yl)-~{N}2-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)[nH]c1ccc(Nc3ccnc(NCCCN4CCOCC4)n3)cc12

InChI: InChI=1S/C23H26N6O/c1-2-5-20-18(4-1)19-16-17(6-7-21(19)27-20)26-22-8-10-25-23(28-22)24-9-3-11-29-12-14-30-15-13-29/h1-2,4-8,10,16,27H,3,9,11-15H2,(H2,24,25,26,28)

InChI Key: GTGGELYXMVZUIG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H30 N6 O

Molecular weight: 430.545

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}4-(9-ethylcarbazol-3-yl)-~{N}2-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H30N6O/c1-2-31-22-7-4-3-6-20(22)21-18-19(8-9-23(21)31)28-24-10-12-27-25(29-24)26-11-5-13-30-14-16-32-17-15-30/h3-4,6-10,12,18H,2,5,11,13-17H2,1H3,(H2,26,27,28,29)
InChIKey	InChI	1.06	AFTZZRFCMOAFCR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1c2ccccc2c3cc(Nc4ccnc(NCCCN5CCOCC5)n4)ccc13
SMILES	CACTVS	3.385	CCn1c2ccccc2c3cc(Nc4ccnc(NCCCN5CCOCC5)n4)ccc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCn1c2ccccc2c3c1ccc(c3)Nc4ccnc(n4)NCCCN5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	CCn1c2ccccc2c3c1ccc(c3)Nc4ccnc(n4)NCCCN5CCOCC5

Chemical Database Mapping

Database	Reference ID
PubChem	51031035
ChEBI	232966
ZINC	ZINC000095100004
SureChEMBL	SCHEMBL15087053

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