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

C27H25ClN8O2 — CID 165398741

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

(E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide (PubChem CID 165398741) has the molecular formula C27H25ClN8O2 and a molecular weight of 529.00 g/mol. Its IUPAC name is (E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide
• PubChem CID: 165398741
• Molecular Formula: C27H25ClN8O2
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.18
• IUPAC Name: (E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide
• SMILES: C/C=C/C(=O)Nc1cccc(N2C(=O)N(c3ccccc3)CCc3cnc(Nc4cn(C)nc4Cl)nc32)c1
• InChI: InChI=1S/C27H25ClN8O2/c1-3-8-23(37)30-19-9-7-12-21(15-19)36-25-18(13-14-35(27(36)38)20-10-5-4-6-11-20)16-29-26(32-25)31-22-17-34(2)33-24(22)28/h3-12,15-17H,13-14H2,1-2H3,(H,30,37)(H,29,31,32)/b8-3+
• InChIKey: BCLRPSNYYIPGDR-FPYGCLRLSA-N
• XLogP: 5.44
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	5.44
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 (E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide (CID 165398741) is (E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide.

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

The canonical SMILES for (E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(N2C(=O)N(c3ccccc3)CCc3cnc(Nc4cn(C)nc4Cl)nc32)c1.

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

The InChIKey is BCLRPSNYYIPGDR-FPYGCLRLSA-N. The full InChI is InChI=1S/C27H25ClN8O2/c1-3-8-23(37)30-19-9-7-12-21(15-19)36-25-18(13-14-35(27(36)38)20-10-5-4-6-11-20)16-29-26(32-25)31-22-17-34(2)33-24(22)28/h3-12,15-17H,13-14H2,1-2H3,(H,30,37)(H,29,31,32)/b8-3+.

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

(E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide has a molecular weight of 529.00 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-7-phenyl-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]but-2-enamide is sourced from PubChem (CID 165398741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).