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

C31H29F2N7O2 — CID 164523555

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

7-(2,5-difluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 164523555) has the molecular formula C31H29F2N7O2 and a molecular weight of 569.62 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-(2,5-difluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 164523555
• Molecular Formula: C31H29F2N7O2
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.24
• IUPAC Name: 7-(2,5-difluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(F)ccc4F)c(C#N)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H29F2N7O2/c1-6-25(41)38-11-12-39(19(5)16-38)29-23-13-20(15-34)27(22-14-21(32)7-8-24(22)33)36-30(23)40(31(42)37-29)28-18(4)9-10-35-26(28)17(2)3/h6-10,13-14,17,19H,1,11-12,16H2,2-5H3/t19-/m0/s1
• InChIKey: CHXWYFQVXHHEFD-IBGZPJMESA-N
• XLogP: 4.65
• TPSA: 108.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	4.65
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 7-(2,5-difluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 7-(2,5-difluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 164523555) is 7-(2,5-difluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

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

The canonical SMILES for 7-(2,5-difluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(F)ccc4F)c(C#N)cc23)[C@@H](C)C1.

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

The InChIKey is CHXWYFQVXHHEFD-IBGZPJMESA-N. The full InChI is InChI=1S/C31H29F2N7O2/c1-6-25(41)38-11-12-39(19(5)16-38)29-23-13-20(15-34)27(22-14-21(32)7-8-24(22)33)36-30(23)40(31(42)37-29)28-18(4)9-10-35-26(28)17(2)3/h6-10,13-14,17,19H,1,11-12,16H2,2-5H3/t19-/m0/s1.

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

7-(2,5-difluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 569.62 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,5-difluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 164523555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).