4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

C28H34N8O3 — CID 68866064

IUPAC4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(C(=O)NN2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1ccccc1)CC(C)C(=O)N2C
InChIInChI=1S/C28H34N8O3/c1-19-18-36(21-8-6-5-7-9-21)25-23(34(3)27(19)38)17-29-28(31-25)30-22-11-10-20(16-24(22)39-4)26(37)32-35-14-12-33(2)13-15-35/h5-11,16-17,19H,12-15,18H2,1-4H3,(H,32,37)(H,29,30,31)
InChIKeyPEERJDCLADDFOO-UHFFFAOYSA-N
MW530.63 g/mol
LogP2.87
Rot. Bonds6

About 4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide (PubChem CID 68866064) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
PubChem CID68866064
Molecular FormulaC28H34N8O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC Name4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(C(=O)NN2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1ccccc1)CC(C)C(=O)N2C
InChIInChI=1S/C28H34N8O3/c1-19-18-36(21-8-6-5-7-9-21)25-23(34(3)27(19)38)17-29-28(31-25)30-22-11-10-20(16-24(22)39-4)26(37)32-35-14-12-33(2)13-15-35/h5-11,16-17,19H,12-15,18H2,1-4H3,(H,32,37)(H,29,30,31)
InChIKeyPEERJDCLADDFOO-UHFFFAOYSA-N
XLogP2.87
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[(7S)-9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25015396
4-[(9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 24936043
4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659
4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide
CID 67117776
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
CID 25254618
4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide
CID 68992946
4-[(9-cyclopentyl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid
CID 68739870
4-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 163818079
4-[(9-cyclopentyl-7-ethynyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 143783258
bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
CID 159670193

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide (CID 68866064) is 4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide is COc1cc(C(=O)NN2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1ccccc1)CC(C)C(=O)N2C.
What is the InChIKey of 4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is PEERJDCLADDFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-19-18-36(21-8-6-5-7-9-21)25-23(34(3)27(19)38)17-29-28(31-25)30-22-11-10-20(16-24(22)39-4)26(37)32-35-14-12-33(2)13-15-35/h5-11,16-17,19H,12-15,18H2,1-4H3,(H,32,37)(H,29,30,31).
What are the key properties of 4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 530.63 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68866064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).