2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C36H38Cl2F2N6 — CID 161346225

IUPAC2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCC1CCCN1c1nc(Cl)nc2c1CCC2c1ccc(F)cc1.CC1CCCN1c1nc(Cl)nc2c1CCC2c1ccc(F)cc1
InChIInChI=1S/2C18H19ClFN3/c2*1-11-3-2-10-23(11)17-15-9-8-14(16(15)21-18(19)22-17)12-4-6-13(20)7-5-12/h2*4-7,11,14H,2-3,8-10H2,1H3
InChIKeyVNIDGZVPWXNZAY-UHFFFAOYSA-N
MW663.64 g/mol
LogP8.67
Rot. Bonds4

About 2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 161346225) has the molecular formula C36H38Cl2F2N6 and a molecular weight of 663.64 g/mol. Its IUPAC name is 2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID161346225
Molecular FormulaC36H38Cl2F2N6
Molecular Weight663.64 g/mol
Exact Mass662.25
IUPAC Name2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCC1CCCN1c1nc(Cl)nc2c1CCC2c1ccc(F)cc1.CC1CCCN1c1nc(Cl)nc2c1CCC2c1ccc(F)cc1
InChIInChI=1S/2C18H19ClFN3/c2*1-11-3-2-10-23(11)17-15-9-8-14(16(15)21-18(19)22-17)12-4-6-13(20)7-5-12/h2*4-7,11,14H,2-3,8-10H2,1H3
InChIKeyVNIDGZVPWXNZAY-UHFFFAOYSA-N
XLogP8.67
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.64
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine 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 2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 161346225) is 2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine is CC1CCCN1c1nc(Cl)nc2c1CCC2c1ccc(F)cc1.CC1CCCN1c1nc(Cl)nc2c1CCC2c1ccc(F)cc1.
What is the InChIKey of 2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is VNIDGZVPWXNZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H19ClFN3/c2*1-11-3-2-10-23(11)17-15-9-8-14(16(15)21-18(19)22-17)12-4-6-13(20)7-5-12/h2*4-7,11,14H,2-3,8-10H2,1H3.
What are the key properties of 2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 663.64 g/mol, XLogP of 8.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 161346225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).