3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone

C32H37FN4O — CID 11713240

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone
SMILESCC1CCC(Nc2ncc(C(=O)N3CCc4ccccc4C3)c(C3(c4ccc(F)cc4)CCCC3)n2)CC1
InChIInChI=1S/C32H37FN4O/c1-22-8-14-27(15-9-22)35-31-34-20-28(30(38)37-19-16-23-6-2-3-7-24(23)21-37)29(36-31)32(17-4-5-18-32)25-10-12-26(33)13-11-25/h2-3,6-7,10-13,20,22,27H,4-5,8-9,14-19,21H2,1H3,(H,34,35,36)
InChIKeyKDTSTKKEDNCAFO-UHFFFAOYSA-N
MW512.67 g/mol
LogP6.66
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone (PubChem CID 11713240) has the molecular formula C32H37FN4O and a molecular weight of 512.67 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone
PubChem CID11713240
Molecular FormulaC32H37FN4O
Molecular Weight512.67 g/mol
Exact Mass512.30
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone
SMILESCC1CCC(Nc2ncc(C(=O)N3CCc4ccccc4C3)c(C3(c4ccc(F)cc4)CCCC3)n2)CC1
InChIInChI=1S/C32H37FN4O/c1-22-8-14-27(15-9-22)35-31-34-20-28(30(38)37-19-16-23-6-2-3-7-24(23)21-37)29(36-31)32(17-4-5-18-32)25-10-12-26(33)13-11-25/h2-3,6-7,10-13,20,22,27H,4-5,8-9,14-19,21H2,1H3,(H,34,35,36)
InChIKeyKDTSTKKEDNCAFO-UHFFFAOYSA-N
XLogP6.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone 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 3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone (CID 11713240) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone is CC1CCC(Nc2ncc(C(=O)N3CCc4ccccc4C3)c(C3(c4ccc(F)cc4)CCCC3)n2)CC1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone?
The InChIKey is KDTSTKKEDNCAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O/c1-22-8-14-27(15-9-22)35-31-34-20-28(30(38)37-19-16-23-6-2-3-7-24(23)21-37)29(36-31)32(17-4-5-18-32)25-10-12-26(33)13-11-25/h2-3,6-7,10-13,20,22,27H,4-5,8-9,14-19,21H2,1H3,(H,34,35,36).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone has a molecular weight of 512.67 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 11713240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).