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

C32H39N7O2 — CID 164523645

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

7-cyclohexyl-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 164523645) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 7-cyclohexyl-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-cyclohexyl-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 164523645
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: 7-cyclohexyl-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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(C4CCCCC4)c(C#N)cc23)C[C@H]1C
• InChI: InChI=1S/C32H39N7O2/c1-7-26(40)37-17-22(6)38(18-21(37)5)30-25-15-24(16-33)28(23-11-9-8-10-12-23)35-31(25)39(32(41)36-30)29-20(4)13-14-34-27(29)19(2)3/h7,13-15,19,21-23H,1,8-12,17-18H2,2-6H3/t21-,22+/m1/s1
• InChIKey: XYNHBJBYHJJYQL-YADHBBJMSA-N
• XLogP: 5.14
• TPSA: 108.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	5.14
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-cyclohexyl-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 7-cyclohexyl-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 164523645) is 7-cyclohexyl-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

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

The canonical SMILES for 7-cyclohexyl-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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(C4CCCCC4)c(C#N)cc23)C[C@H]1C.

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

The InChIKey is XYNHBJBYHJJYQL-YADHBBJMSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-7-26(40)37-17-22(6)38(18-21(37)5)30-25-15-24(16-33)28(23-11-9-8-10-12-23)35-31(25)39(32(41)36-30)29-20(4)13-14-34-27(29)19(2)3/h7,13-15,19,21-23H,1,8-12,17-18H2,2-6H3/t21-,22+/m1/s1.

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

7-cyclohexyl-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 553.71 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclohexyl-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 164523645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).