3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide

C23H28F2N4O — CID 59868801

IUPAC3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide
SMILESCc1nc(N2CCc3ccc(F)c(F)c3C2)nc(C)c1NC(=O)CCC1CCCC1
InChIInChI=1S/C23H28F2N4O/c1-14-22(28-20(30)10-7-16-5-3-4-6-16)15(2)27-23(26-14)29-12-11-17-8-9-19(24)21(25)18(17)13-29/h8-9,16H,3-7,10-13H2,1-2H3,(H,28,30)
InChIKeyCQSQTXUTWCVIBS-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.84
Rot. Bonds5

About 3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide

3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide (PubChem CID 59868801) has the molecular formula C23H28F2N4O and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide
PubChem CID59868801
Molecular FormulaC23H28F2N4O
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide
SMILESCc1nc(N2CCc3ccc(F)c(F)c3C2)nc(C)c1NC(=O)CCC1CCCC1
InChIInChI=1S/C23H28F2N4O/c1-14-22(28-20(30)10-7-16-5-3-4-6-16)15(2)27-23(26-14)29-12-11-17-8-9-19(24)21(25)18(17)13-29/h8-9,16H,3-7,10-13H2,1-2H3,(H,28,30)
InChIKeyCQSQTXUTWCVIBS-UHFFFAOYSA-N
XLogP4.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide 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-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide?
The IUPAC name of 3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide (CID 59868801) is 3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide?
The canonical SMILES for 3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide is Cc1nc(N2CCc3ccc(F)c(F)c3C2)nc(C)c1NC(=O)CCC1CCCC1.
What is the InChIKey of 3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide?
The InChIKey is CQSQTXUTWCVIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O/c1-14-22(28-20(30)10-7-16-5-3-4-6-16)15(2)27-23(26-14)29-12-11-17-8-9-19(24)21(25)18(17)13-29/h8-9,16H,3-7,10-13H2,1-2H3,(H,28,30).
What are the key properties of 3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide?
3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide has a molecular weight of 414.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[2-(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-yl]propanamide is sourced from PubChem (CID 59868801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).