2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile

C33H35ClN8O2 — CID 153292771

About 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile

2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile (PubChem CID 153292771) has the molecular formula C33H35ClN8O2 and a molecular weight of 611.15 g/mol. Its IUPAC name is 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile
• PubChem CID: 153292771
• Molecular Formula: C33H35ClN8O2
• Molecular Weight: 611.15 g/mol
• Exact Mass: 610.26
• IUPAC Name: 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4C#N)c(Cl)cc23)CC1C
• InChI: InChI=1S/C33H35ClN8O2/c1-8-26(43)40-15-21(7)41(16-20(40)6)31-24-13-25(34)29(23-12-10-9-11-22(23)14-35)38-32(24)42(33(44)39-31)30-27(18(2)3)36-17-37-28(30)19(4)5/h8-13,17-21H,1,15-16H2,2-7H3
• InChIKey: SOWHRFIPMLJVSI-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 120.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.15
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile (CID 153292771) is 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4C#N)c(Cl)cc23)CC1C.

What is the InChIKey of 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile?

The InChIKey is SOWHRFIPMLJVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN8O2/c1-8-26(43)40-15-21(7)41(16-20(40)6)31-24-13-25(34)29(23-12-10-9-11-22(23)14-35)38-32(24)42(33(44)39-31)30-27(18(2)3)36-17-37-28(30)19(4)5/h8-13,17-21H,1,15-16H2,2-7H3.

What are the key properties of 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile?

2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 611.15 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 153292771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).