1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea

C25H23ClN6O2 — CID 67219433

IUPAC1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea
SMILESNc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3ccc(Cl)cc3)c1)cn2C1CCCC1
InChIInChI=1S/C25H23ClN6O2/c26-16-8-10-17(11-9-16)30-25(34)31-18-5-3-4-15(12-18)22(33)20-13-32(19-6-1-2-7-19)24-21(20)23(27)28-14-29-24/h3-5,8-14,19H,1-2,6-7H2,(H2,27,28,29)(H2,30,31,34)
InChIKeyJZSLVCXMHPNGNA-UHFFFAOYSA-N
MW474.95 g/mol
LogP5.66
Rot. Bonds5

About 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 67219433) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea
PubChem CID67219433
Molecular FormulaC25H23ClN6O2
Molecular Weight474.95 g/mol
Exact Mass474.16
IUPAC Name1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea
SMILESNc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3ccc(Cl)cc3)c1)cn2C1CCCC1
InChIInChI=1S/C25H23ClN6O2/c26-16-8-10-17(11-9-16)30-25(34)31-18-5-3-4-15(12-18)22(33)20-13-32(19-6-1-2-7-19)24-21(20)23(27)28-14-29-24/h3-5,8-14,19H,1-2,6-7H2,(H2,27,28,29)(H2,30,31,34)
InChIKeyJZSLVCXMHPNGNA-UHFFFAOYSA-N
XLogP5.66
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea 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-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea (CID 67219433) is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea is Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3ccc(Cl)cc3)c1)cn2C1CCCC1.
What is the InChIKey of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is JZSLVCXMHPNGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c26-16-8-10-17(11-9-16)30-25(34)31-18-5-3-4-15(12-18)22(33)20-13-32(19-6-1-2-7-19)24-21(20)23(27)28-14-29-24/h3-5,8-14,19H,1-2,6-7H2,(H2,27,28,29)(H2,30,31,34).
What are the key properties of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea?
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 474.95 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 67219433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).