4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C33H34FN7O2 — CID 164523609

About 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 164523609) has the molecular formula C33H34FN7O2 and a molecular weight of 579.68 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 164523609
• Molecular Formula: C33H34FN7O2
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.28
• IUPAC Name: 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
• SMILES: C=CC(=O)N1C[C@@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(C)ccc4F)c(C#N)cc23)[C@@H](C)C1
• InChI: InChI=1S/C33H34FN7O2/c1-8-27(42)39-16-21(6)40(22(7)17-39)32-25-14-23(15-35)29(24-13-19(4)9-10-26(24)34)37-31(25)41(33(43)38-32)30-20(5)11-12-36-28(30)18(2)3/h8-14,18,21-22H,1,16-17H2,2-7H3/t21-,22+
• InChIKey: KEMHIDITMOFQLW-SZPZYZBQSA-N
• XLogP: 5.21
• TPSA: 108.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
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-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 164523609) is 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is C=CC(=O)N1C[C@@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(C)ccc4F)c(C#N)cc23)[C@@H](C)C1.

What is the InChIKey of 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is KEMHIDITMOFQLW-SZPZYZBQSA-N. The full InChI is InChI=1S/C33H34FN7O2/c1-8-27(42)39-16-21(6)40(22(7)17-39)32-25-14-23(15-35)29(24-13-19(4)9-10-26(24)34)37-31(25)41(33(43)38-32)30-20(5)11-12-36-28(30)18(2)3/h8-14,18,21-22H,1,16-17H2,2-7H3/t21-,22+.

What are the key properties of 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 579.68 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 164523609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).