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

C32H36ClFN8O2 — CID 152829204

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

1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 152829204) has the molecular formula C32H36ClFN8O2 and a molecular weight of 619.15 g/mol. Its IUPAC name is 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 152829204
• Molecular Formula: C32H36ClFN8O2
• Molecular Weight: 619.15 g/mol
• Exact Mass: 618.26
• IUPAC Name: 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H36ClFN8O2/c1-8-24(43)40-14-19(7)41(15-18(40)6)29-21-13-22(33)27(20-11-9-10-12-23(20)34)36-30(21)42(32(44)39-29)28-25(16(2)3)37-31(35)38-26(28)17(4)5/h8-13,16-19H,1,14-15H2,2-7H3,(H2,35,37,38)/t18-,19+/m1/s1
• InChIKey: SVWNEGJMABBKAI-MOPGFXCFSA-N
• XLogP: 5.47
• TPSA: 123.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.15
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 152829204) is 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is SVWNEGJMABBKAI-MOPGFXCFSA-N. The full InChI is InChI=1S/C32H36ClFN8O2/c1-8-24(43)40-14-19(7)41(15-18(40)6)29-21-13-22(33)27(20-11-9-10-12-23(20)34)36-30(21)42(32(44)39-29)28-25(16(2)3)37-31(35)38-26(28)17(4)5/h8-13,16-19H,1,14-15H2,2-7H3,(H2,35,37,38)/t18-,19+/m1/s1.

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

1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 619.15 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 152829204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).