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

C32H32F2N6O2S — CID 166057709

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

6-fluoro-7-(6-fluoro-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 166057709) has the molecular formula C32H32F2N6O2S and a molecular weight of 602.71 g/mol. Its IUPAC name is 6-fluoro-7-(6-fluoro-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 166057709
• Molecular Formula: C32H32F2N6O2S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.23
• IUPAC Name: 6-fluoro-7-(6-fluoro-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)ccc5c4SCC5)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H32F2N6O2S/c1-6-24(41)38-12-13-39(19(5)16-38)30-21-15-23(34)27(25-22(33)8-7-20-10-14-43-29(20)25)36-31(21)40(32(42)37-30)28-18(4)9-11-35-26(28)17(2)3/h6-9,11,15,17,19H,1,10,12-14,16H2,2-5H3/t19-/m0/s1
• InChIKey: YFYFGXNEJZQVPS-IBGZPJMESA-N
• XLogP: 5.42
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	5.42
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-fluoro-7-(6-fluoro-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 166057709) is 6-fluoro-7-(6-fluoro-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)ccc5c4SCC5)c(F)cc23)[C@@H](C)C1.

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

The InChIKey is YFYFGXNEJZQVPS-IBGZPJMESA-N. The full InChI is InChI=1S/C32H32F2N6O2S/c1-6-24(41)38-12-13-39(19(5)16-38)30-21-15-23(34)27(25-22(33)8-7-20-10-14-43-29(20)25)36-31(21)40(32(42)37-30)28-18(4)9-11-35-26(28)17(2)3/h6-9,11,15,17,19H,1,10,12-14,16H2,2-5H3/t19-/m0/s1.

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

6-fluoro-7-(6-fluoro-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 602.71 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(6-fluoro-2,3-dihydro-1-benzothiophen-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 166057709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).