1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one

C33H31ClN6O2 — CID 58499224

About 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one

1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one (PubChem CID 58499224) has the molecular formula C33H31ClN6O2 and a molecular weight of 579.10 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one
• PubChem CID: 58499224
• Molecular Formula: C33H31ClN6O2
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.22
• IUPAC Name: 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one
• SMILES: CN(C)Cc1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cccn(Cc5ccc(Cl)nc5)c4=O)ncc3n2)cc1
• InChI: InChI=1S/C33H31ClN6O2/c1-39(2)21-24-11-9-23(10-12-24)16-32-37-19-26-17-27(35-20-29(26)38-32)6-3-4-8-30(41)28-7-5-15-40(33(28)42)22-25-13-14-31(34)36-18-25/h3,5-7,9-15,17-20H,4,8,16,21-22H2,1-2H3/b6-3+
• InChIKey: ZNJKYCXSYKIMKQ-ZZXKWVIFSA-N
• XLogP: 5.61
• TPSA: 93.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one?

The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one (CID 58499224) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one.

What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one?

The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one is CN(C)Cc1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4cccn(Cc5ccc(Cl)nc5)c4=O)ncc3n2)cc1.

What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one?

The InChIKey is ZNJKYCXSYKIMKQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C33H31ClN6O2/c1-39(2)21-24-11-9-23(10-12-24)16-32-37-19-26-17-27(35-20-29(26)38-32)6-3-4-8-30(41)28-7-5-15-40(33(28)42)22-25-13-14-31(34)36-18-25/h3,5-7,9-15,17-20H,4,8,16,21-22H2,1-2H3/b6-3+.

What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one?

1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one has a molecular weight of 579.10 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[(E)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,4-d]pyrimidin-6-yl]pent-4-enoyl]pyridin-2-one is sourced from PubChem (CID 58499224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).