7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C32H39ClN6O2 — CID 147838322

About 7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 147838322) has the molecular formula C32H39ClN6O2 and a molecular weight of 575.16 g/mol. Its IUPAC name is 7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 147838322
• Molecular Formula: C32H39ClN6O2
• Molecular Weight: 575.16 g/mol
• Exact Mass: 574.28
• IUPAC Name: 7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(C45CCCCC4C5)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H39ClN6O2/c1-7-25(40)37-16-21(6)38(17-20(37)5)29-23-14-24(33)28(32-12-9-8-10-22(32)15-32)35-30(23)39(31(41)36-29)27-19(4)11-13-34-26(27)18(2)3/h7,11,13-14,18,20-22H,1,8-10,12,15-17H2,2-6H3/t20-,21+,22?,32?/m1/s1
• InChIKey: HSLQDTNAWBYLFS-HDHGTCLBSA-N
• XLogP: 5.70
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.16
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
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-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 147838322) is 7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(C45CCCCC4C5)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is HSLQDTNAWBYLFS-HDHGTCLBSA-N. The full InChI is InChI=1S/C32H39ClN6O2/c1-7-25(40)37-16-21(6)38(17-20(37)5)29-23-14-24(33)28(32-12-9-8-10-22(32)15-32)35-30(23)39(31(41)36-29)27-19(4)11-13-34-26(27)18(2)3/h7,11,13-14,18,20-22H,1,8-10,12,15-17H2,2-6H3/t20-,21+,22?,32?/m1/s1.

What are the key properties of 7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 575.16 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-bicyclo[4.1.0]heptanyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 147838322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).