N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide

C27H25ClN8O2 — CID 165398764

About N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide

N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide (PubChem CID 165398764) has the molecular formula C27H25ClN8O2 and a molecular weight of 529.00 g/mol. Its IUPAC name is N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
• PubChem CID: 165398764
• Molecular Formula: C27H25ClN8O2
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.18
• IUPAC Name: N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)CCc3cnc(Nc4cn(C)nc4Cl)nc32)c1
• InChI: InChI=1S/C27H25ClN8O2/c1-3-23(37)30-20-10-7-11-21(14-20)36-25-19(12-13-35(27(36)38)16-18-8-5-4-6-9-18)15-29-26(32-25)31-22-17-34(2)33-24(22)28/h3-11,14-15,17H,1,12-13,16H2,2H3,(H,30,37)(H,29,31,32)
• InChIKey: BDGHFXDIPWUDEU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide (CID 165398764) is N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)CCc3cnc(Nc4cn(C)nc4Cl)nc32)c1.

What is the InChIKey of N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide?

The InChIKey is BDGHFXDIPWUDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O2/c1-3-23(37)30-20-10-7-11-21(14-20)36-25-19(12-13-35(27(36)38)16-18-8-5-4-6-9-18)15-29-26(32-25)31-22-17-34(2)33-24(22)28/h3-11,14-15,17H,1,12-13,16H2,2H3,(H,30,37)(H,29,31,32).

What are the key properties of N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide?

N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide has a molecular weight of 529.00 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 165398764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).