4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide

C27H37N7O3 — CID 118362080

IUPAC4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide
SMILESCOc1cc(C(=O)NC(C)C2CCNCC2)ccc1N(C)c1ncc2c(n1)N(C1CC1)CCC(=O)N2C
InChIInChI=1S/C27H37N7O3/c1-17(18-9-12-28-13-10-18)30-26(36)19-5-8-21(23(15-19)37-4)33(3)27-29-16-22-25(31-27)34(20-6-7-20)14-11-24(35)32(22)2/h5,8,15-18,20,28H,6-7,9-14H2,1-4H3,(H,30,36)
InChIKeyAZVFROFPLRIADB-UHFFFAOYSA-N
MW507.64 g/mol
LogP2.71
Rot. Bonds7

About 4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide

4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide (PubChem CID 118362080) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide
PubChem CID118362080
Molecular FormulaC27H37N7O3
Molecular Weight507.64 g/mol
Exact Mass507.30
IUPAC Name4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide
SMILESCOc1cc(C(=O)NC(C)C2CCNCC2)ccc1N(C)c1ncc2c(n1)N(C1CC1)CCC(=O)N2C
InChIInChI=1S/C27H37N7O3/c1-17(18-9-12-28-13-10-18)30-26(36)19-5-8-21(23(15-19)37-4)33(3)27-29-16-22-25(31-27)34(20-6-7-20)14-11-24(35)32(22)2/h5,8,15-18,20,28H,6-7,9-14H2,1-4H3,(H,30,36)
InChIKeyAZVFROFPLRIADB-UHFFFAOYSA-N
XLogP2.71
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide?
The IUPAC name of 4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide (CID 118362080) is 4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide?
The canonical SMILES for 4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide is COc1cc(C(=O)NC(C)C2CCNCC2)ccc1N(C)c1ncc2c(n1)N(C1CC1)CCC(=O)N2C.
What is the InChIKey of 4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide?
The InChIKey is AZVFROFPLRIADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-17(18-9-12-28-13-10-18)30-26(36)19-5-8-21(23(15-19)37-4)33(3)27-29-16-22-25(31-27)34(20-6-7-20)14-11-24(35)32(22)2/h5,8,15-18,20,28H,6-7,9-14H2,1-4H3,(H,30,36).
What are the key properties of 4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide?
4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide has a molecular weight of 507.64 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide is sourced from PubChem (CID 118362080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).