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

C32H35ClFN7O2 — CID 164811972

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

7-[(2-amino-6-fluorophenyl)methyl]-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164811972) has the molecular formula C32H35ClFN7O2 and a molecular weight of 604.13 g/mol. Its IUPAC name is 7-[(2-amino-6-fluorophenyl)methyl]-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-[(2-amino-6-fluorophenyl)methyl]-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 164811972
• Molecular Formula: C32H35ClFN7O2
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.25
• IUPAC Name: 7-[(2-amino-6-fluorophenyl)methyl]-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cc4c(N)cccc4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C32H35ClFN7O2/c1-7-27(42)40-19(5)15-39(16-20(40)6)30-22-13-23(33)26(14-21-24(34)9-8-10-25(21)35)37-31(22)41(32(43)38-30)29-18(4)11-12-36-28(29)17(2)3/h7-13,17,19-20H,1,14-16,35H2,2-6H3/t19-,20+
• InChIKey: IJKYXAXOLLWFCA-BGYRXZFFSA-N
• XLogP: 5.18
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.13
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2-amino-6-fluorophenyl)methyl]-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-[(2-amino-6-fluorophenyl)methyl]-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 164811972) is 7-[(2-amino-6-fluorophenyl)methyl]-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-[(2-amino-6-fluorophenyl)methyl]-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cc4c(N)cccc4F)c(Cl)cc23)C[C@@H]1C.

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

The InChIKey is IJKYXAXOLLWFCA-BGYRXZFFSA-N. The full InChI is InChI=1S/C32H35ClFN7O2/c1-7-27(42)40-19(5)15-39(16-20(40)6)30-22-13-23(33)26(14-21-24(34)9-8-10-25(21)35)37-31(22)41(32(43)38-30)29-18(4)11-12-36-28(29)17(2)3/h7-13,17,19-20H,1,14-16,35H2,2-6H3/t19-,20+.

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

7-[(2-amino-6-fluorophenyl)methyl]-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 604.13 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-amino-6-fluorophenyl)methyl]-6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164811972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).