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

C35H40ClFN8O3 — CID 153292765

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

N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide (PubChem CID 153292765) has the molecular formula C35H40ClFN8O3 and a molecular weight of 675.21 g/mol. Its IUPAC name is N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide
• PubChem CID: 153292765
• Molecular Formula: C35H40ClFN8O3
• Molecular Weight: 675.21 g/mol
• Exact Mass: 674.29
• IUPAC Name: N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(N(C)C(C)=O)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C35H40ClFN8O3/c1-10-27(47)43-16-21(7)44(17-20(43)6)32-24-15-25(36)30(23-13-11-12-14-26(23)37)38-33(24)45(35(48)41-32)31-28(18(2)3)39-34(42(9)22(8)46)40-29(31)19(4)5/h10-15,18-21H,1,16-17H2,2-9H3
• InChIKey: PVQUDSPRCOOFLX-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 117.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.21
LogP ≤ 5	5.87
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 N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide?

The IUPAC name of N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide (CID 153292765) is N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide.

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

The canonical SMILES for N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(N(C)C(C)=O)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.

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

The InChIKey is PVQUDSPRCOOFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClFN8O3/c1-10-27(47)43-16-21(7)44(17-20(43)6)32-24-15-25(36)30(23-13-11-12-14-26(23)37)38-33(24)45(35(48)41-32)31-28(18(2)3)39-34(42(9)22(8)46)40-29(31)19(4)5/h10-15,18-21H,1,16-17H2,2-9H3.

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

N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide has a molecular weight of 675.21 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 153292765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).