1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C27H27FN6O — CID 46199270

IUPAC1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(Nc3ccc(-n4ccnc4C)cc3)nc(CCc3cccc(F)c3)c2C1
InChIInChI=1S/C27H27FN6O/c1-18-29-13-15-34(18)23-9-7-22(8-10-23)30-27-31-25(11-6-20-4-3-5-21(28)16-20)24-17-33(19(2)35)14-12-26(24)32-27/h3-5,7-10,13,15-16H,6,11-12,14,17H2,1-2H3,(H,30,31,32)
InChIKeySNOBPSHUTWBLHN-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.54
Rot. Bonds6

About 1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 46199270) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID46199270
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(Nc3ccc(-n4ccnc4C)cc3)nc(CCc3cccc(F)c3)c2C1
InChIInChI=1S/C27H27FN6O/c1-18-29-13-15-34(18)23-9-7-22(8-10-23)30-27-31-25(11-6-20-4-3-5-21(28)16-20)24-17-33(19(2)35)14-12-26(24)32-27/h3-5,7-10,13,15-16H,6,11-12,14,17H2,1-2H3,(H,30,31,32)
InChIKeySNOBPSHUTWBLHN-UHFFFAOYSA-N
XLogP4.54
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 46199270) is 1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc(Nc3ccc(-n4ccnc4C)cc3)nc(CCc3cccc(F)c3)c2C1.
What is the InChIKey of 1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is SNOBPSHUTWBLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-18-29-13-15-34(18)23-9-7-22(8-10-23)30-27-31-25(11-6-20-4-3-5-21(28)16-20)24-17-33(19(2)35)14-12-26(24)32-27/h3-5,7-10,13,15-16H,6,11-12,14,17H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 470.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 46199270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).