6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C32H31F2N7O2S — CID 166057642

About 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 166057642) has the molecular formula C32H31F2N7O2S and a molecular weight of 615.71 g/mol. Its IUPAC name is 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 166057642
• Molecular Formula: C32H31F2N7O2S
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.22
• IUPAC Name: 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(Cc3c(C)ccnc3C(C)C)c3nc(-c4c(F)ccc5ncsc45)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H31F2N7O2S/c1-6-25(42)39-11-12-40(19(5)14-39)31-20-13-23(34)28(26-22(33)7-8-24-29(26)44-16-36-24)37-30(20)41(32(43)38-31)15-21-18(4)9-10-35-27(21)17(2)3/h6-10,13,16-17,19H,1,11-12,14-15H2,2-5H3/t19-/m0/s1
• InChIKey: IUXRJGLOFCZHHP-IBGZPJMESA-N
• XLogP: 5.44
• TPSA: 97.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
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 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 166057642) is 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(Cc3c(C)ccnc3C(C)C)c3nc(-c4c(F)ccc5ncsc45)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is IUXRJGLOFCZHHP-IBGZPJMESA-N. The full InChI is InChI=1S/C32H31F2N7O2S/c1-6-25(42)39-11-12-40(19(5)14-39)31-20-13-23(34)28(26-22(33)7-8-24-29(26)44-16-36-24)37-30(20)41(32(43)38-31)15-21-18(4)9-10-35-27(21)17(2)3/h6-10,13,16-17,19H,1,11-12,14-15H2,2-5H3/t19-/m0/s1.

What are the key properties of 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 615.71 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(6-fluoro-1,3-benzothiazol-7-yl)-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 166057642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).