6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C31H29ClFN7O3 — CID 146235508

About 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235508) has the molecular formula C31H29ClFN7O3 and a molecular weight of 602.07 g/mol. Its IUPAC name is 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235508
• Molecular Formula: C31H29ClFN7O3
• Molecular Weight: 602.07 g/mol
• Exact Mass: 601.20
• IUPAC Name: 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-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(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H29ClFN7O3/c1-3-23(42)38-11-12-39(16(2)14-38)29-19-13-20(32)27(24-21(33)5-4-6-22(24)41)36-30(19)40(31(43)37-29)28-25(17-7-8-17)34-15-35-26(28)18-9-10-18/h3-6,13,15-18,41H,1,7-12,14H2,2H3/t16-/m0/s1
• InChIKey: ZSWUOKQZXOXZJL-INIZCTEOSA-N
• XLogP: 4.71
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.07
LogP ≤ 5	4.71
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 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235508) is 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-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(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is ZSWUOKQZXOXZJL-INIZCTEOSA-N. The full InChI is InChI=1S/C31H29ClFN7O3/c1-3-23(42)38-11-12-39(16(2)14-38)29-19-13-20(32)27(24-21(33)5-4-6-22(24)41)36-30(19)40(31(43)37-29)28-25(17-7-8-17)34-15-35-26(28)18-9-10-18/h3-6,13,15-18,41H,1,7-12,14H2,2H3/t16-/m0/s1.

What are the key properties of 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 602.07 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).