6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one

C33H37ClN6O2 — CID 153292573

About 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292573) has the molecular formula C33H37ClN6O2 and a molecular weight of 585.15 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292573
• Molecular Formula: C33H37ClN6O2
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.27
• IUPAC Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ccnc3C(C)C)c3nc(-c4ccccc4)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C33H37ClN6O2/c1-8-27(41)38-17-22(7)39(18-21(38)6)31-25-16-26(34)29(23-12-10-9-11-13-23)36-32(25)40(33(42)37-31)30-24(19(2)3)14-15-35-28(30)20(4)5/h8-16,19-22H,1,17-18H2,2-7H3/t21-,22+/m1/s1
• InChIKey: AGQHJYVOKQSTKQ-YADHBBJMSA-N
• XLogP: 6.35
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
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 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one (CID 153292573) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ccnc3C(C)C)c3nc(-c4ccccc4)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one?

The InChIKey is AGQHJYVOKQSTKQ-YADHBBJMSA-N. The full InChI is InChI=1S/C33H37ClN6O2/c1-8-27(41)38-17-22(7)39(18-21(38)6)31-25-16-26(34)29(23-12-10-9-11-13-23)36-32(25)40(33(42)37-31)30-24(19(2)3)14-15-35-28(30)20(4)5/h8-16,19-22H,1,17-18H2,2-7H3/t21-,22+/m1/s1.

What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one?

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one has a molecular weight of 585.15 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).