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

C31H32F2N6O3 — CID 138461144

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

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 138461144) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 138461144
• Molecular Formula: C31H32F2N6O3
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.25
• IUPAC Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@@H]1C
• InChI: InChI=1S/C31H32F2N6O3/c1-7-24(41)38-18(5)14-37(15-19(38)6)29-20-13-22(33)27(25-21(32)9-8-10-23(25)40)35-30(20)39(31(42)36-29)28-17(4)11-12-34-26(28)16(2)3/h7-13,16,18-19,40H,1,14-15H2,2-6H3/t18-,19+
• InChIKey: CDYUXXJIIUUQFS-KDURUIRLSA-N
• XLogP: 4.87
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.87
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 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 138461144) is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@@H]1C.

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

The InChIKey is CDYUXXJIIUUQFS-KDURUIRLSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c1-7-24(41)38-18(5)14-37(15-19(38)6)29-20-13-22(33)27(25-21(32)9-8-10-23(25)40)35-30(20)39(31(42)36-29)28-17(4)11-12-34-26(28)16(2)3/h7-13,16,18-19,40H,1,14-15H2,2-6H3/t18-,19+.

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

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 574.63 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 138461144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).