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

C30H28ClF2N5O3 — CID 146235265

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

1-(2-chloro-6-propylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235265) has the molecular formula C30H28ClF2N5O3 and a molecular weight of 580.04 g/mol. Its IUPAC name is 1-(2-chloro-6-propylphenyl)-6-fluoro-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: 1-(2-chloro-6-propylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235265
• Molecular Formula: C30H28ClF2N5O3
• Molecular Weight: 580.04 g/mol
• Exact Mass: 579.18
• IUPAC Name: 1-(2-chloro-6-propylphenyl)-6-fluoro-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(Cl)cccc3CCC)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H28ClF2N5O3/c1-4-8-18-9-6-10-20(31)27(18)38-29-19(15-22(33)26(34-29)25-21(32)11-7-12-23(25)39)28(35-30(38)41)37-14-13-36(16-17(37)3)24(40)5-2/h5-7,9-12,15,17,39H,2,4,8,13-14,16H2,1,3H3/t17-/m0/s1
• InChIKey: REYADXOIKVHNON-KRWDZBQOSA-N
• XLogP: 5.26
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.04
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-propylphenyl)-6-fluoro-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 1-(2-chloro-6-propylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235265) is 1-(2-chloro-6-propylphenyl)-6-fluoro-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 1-(2-chloro-6-propylphenyl)-6-fluoro-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 1-(2-chloro-6-propylphenyl)-6-fluoro-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(Cl)cccc3CCC)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 1-(2-chloro-6-propylphenyl)-6-fluoro-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 REYADXOIKVHNON-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H28ClF2N5O3/c1-4-8-18-9-6-10-20(31)27(18)38-29-19(15-22(33)26(34-29)25-21(32)11-7-12-23(25)39)28(35-30(38)41)37-14-13-36(16-17(37)3)24(40)5-2/h5-7,9-12,15,17,39H,2,4,8,13-14,16H2,1,3H3/t17-/m0/s1.

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

1-(2-chloro-6-propylphenyl)-6-fluoro-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 580.04 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-6-propylphenyl)-6-fluoro-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 146235265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).