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

C30H37N7O3 — CID 42628533

IUPAC3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCc1ccccc1)CCC(=O)N2C
InChIInChI=1S/C30H37N7O3/c1-35-15-12-23(13-16-35)32-29(39)22-9-10-24(26(19-22)40-3)33-30-31-20-25-28(34-30)37(18-14-27(38)36(25)2)17-11-21-7-5-4-6-8-21/h4-10,19-20,23H,11-18H2,1-3H3,(H,32,39)(H,31,33,34)
InChIKeyKIBCRDRZLAOAAV-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.47
Rot. Bonds8

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

3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 42628533) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID42628533
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCc1ccccc1)CCC(=O)N2C
InChIInChI=1S/C30H37N7O3/c1-35-15-12-23(13-16-35)32-29(39)22-9-10-24(26(19-22)40-3)33-30-31-20-25-28(34-30)37(18-14-27(38)36(25)2)17-11-21-7-5-4-6-8-21/h4-10,19-20,23H,11-18H2,1-3H3,(H,32,39)(H,31,33,34)
InChIKeyKIBCRDRZLAOAAV-UHFFFAOYSA-N
XLogP3.47
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 42628533) is 3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCc1ccccc1)CCC(=O)N2C.
What is the InChIKey of 3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is KIBCRDRZLAOAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-35-15-12-23(13-16-35)32-29(39)22-9-10-24(26(19-22)40-3)33-30-31-20-25-28(34-30)37(18-14-27(38)36(25)2)17-11-21-7-5-4-6-8-21/h4-10,19-20,23H,11-18H2,1-3H3,(H,32,39)(H,31,33,34).
What are the key properties of 3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 543.67 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[5-methyl-6-oxo-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 42628533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).