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

C29H28ClFN6O3 — CID 146235944

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

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235944) has the molecular formula C29H28ClFN6O3 and a molecular weight of 563.03 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235944
• Molecular Formula: C29H28ClFN6O3
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.19
• IUPAC Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C29H28ClFN6O3/c1-5-23(39)35-12-13-36(17(4)15-35)27-19-14-20(30)25(24-21(31)9-6-10-22(24)38)33-28(19)37(29(40)34-27)26-18(16(2)3)8-7-11-32-26/h5-11,14,16-17,38H,1,12-13,15H2,2-4H3/t17-/m0/s1
• InChIKey: VBABZAIFYVBJHE-KRWDZBQOSA-N
• XLogP: 4.69
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
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-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 146235944) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is VBABZAIFYVBJHE-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H28ClFN6O3/c1-5-23(39)35-12-13-36(17(4)15-35)27-19-14-20(30)25(24-21(31)9-6-10-22(24)38)33-28(19)37(29(40)34-27)26-18(16(2)3)8-7-11-32-26/h5-11,14,16-17,38H,1,12-13,15H2,2-4H3/t17-/m0/s1.

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

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 563.03 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).