1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C33H38ClFN8O — CID 161096201

About 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 161096201) has the molecular formula C33H38ClFN8O and a molecular weight of 617.17 g/mol. Its IUPAC name is 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 161096201
• Molecular Formula: C33H38ClFN8O
• Molecular Weight: 617.17 g/mol
• Exact Mass: 616.28
• IUPAC Name: 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(C)N(C2=NC(=C)N(c3c(C)nc(N(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C
• InChI: InChI=1S/C33H38ClFN8O/c1-10-27(44)41-16-20(5)42(17-19(41)4)31-24-15-25(34)29(23-13-11-12-14-26(23)35)38-32(24)43(22(7)37-31)30-21(6)36-33(40(8)9)39-28(30)18(2)3/h10-15,18-20H,1,7,16-17H2,2-6,8-9H3
• InChIKey: IIOLWQJJRNZCKF-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 81.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.17
LogP ≤ 5	6.31
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 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 161096201) is 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)N(C2=NC(=C)N(c3c(C)nc(N(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.

What is the InChIKey of 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is IIOLWQJJRNZCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN8O/c1-10-27(44)41-16-20(5)42(17-19(41)4)31-24-15-25(34)29(23-13-11-12-14-26(23)35)38-32(24)43(22(7)37-31)30-21(6)36-33(40(8)9)39-28(30)18(2)3/h10-15,18-20H,1,7,16-17H2,2-6,8-9H3.

What are the key properties of 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 617.17 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161096201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).