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

C32H34FN5O3 — CID 137278731

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

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 137278731) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 137278731
• Molecular Formula: C32H34FN5O3
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.26
• IUPAC Name: 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CCC)c3nc(-c4c(O)cccc4F)c(C)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H34FN5O3/c1-6-10-22-12-8-11-19(3)29(22)38-31-23(17-20(4)28(34-31)27-24(33)13-9-14-25(27)39)30(35-32(38)41)37-16-15-36(18-21(37)5)26(40)7-2/h7-9,11-14,17,21,39H,2,6,10,15-16,18H2,1,3-5H3/t21-/m0/s1
• InChIKey: QYTFNTWMQCAAIO-NRFANRHFSA-N
• XLogP: 5.08
• 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	555.65
LogP ≤ 5	5.08
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 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 137278731) is 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CCC)c3nc(-c4c(O)cccc4F)c(C)cc23)[C@@H](C)C1.

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

The InChIKey is QYTFNTWMQCAAIO-NRFANRHFSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-6-10-22-12-8-11-19(3)29(22)38-31-23(17-20(4)28(34-31)27-24(33)13-9-14-25(27)39)30(35-32(38)41)37-16-15-36(18-21(37)5)26(40)7-2/h7-9,11-14,17,21,39H,2,6,10,15-16,18H2,1,3-5H3/t21-/m0/s1.

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

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 555.65 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 137278731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).