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

C32H35ClFN7O2 — CID 148509701

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

6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 148509701) has the molecular formula C32H35ClFN7O2 and a molecular weight of 604.13 g/mol. Its IUPAC name is 6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-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: 6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 148509701
• Molecular Formula: C32H35ClFN7O2
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.25
• IUPAC Name: 6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-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(N(C)C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H35ClFN7O2/c1-8-26(42)39-16-20(5)40(17-19(39)4)30-22-15-23(33)28(21-11-9-10-12-24(21)34)36-31(22)41(32(43)37-30)29-25(38(6)7)13-14-35-27(29)18(2)3/h8-15,18-20H,1,16-17H2,2-7H3/t19-,20+/m1/s1
• InChIKey: MMGKRTUEWVFUIY-UXHICEINSA-N
• XLogP: 5.44
• TPSA: 87.46 Ų
• 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	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-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 6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 148509701) is 6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-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 6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-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 6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-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(N(C)C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-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 MMGKRTUEWVFUIY-UXHICEINSA-N. The full InChI is InChI=1S/C32H35ClFN7O2/c1-8-26(42)39-16-20(5)40(17-19(39)4)30-22-15-23(33)28(21-11-9-10-12-24(21)34)36-31(22)41(32(43)37-30)29-25(38(6)7)13-14-35-27(29)18(2)3/h8-15,18-20H,1,16-17H2,2-7H3/t19-,20+/m1/s1.

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

6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-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 604.13 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-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 148509701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).