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

C25H22Cl2N6O2 — CID 71615301

IUPAC1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea
SMILESNc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c1)cn2C1CCCC1
InChIInChI=1S/C25H22Cl2N6O2/c26-15-8-9-20(19(27)11-15)32-25(35)31-16-5-3-4-14(10-16)22(34)18-12-33(17-6-1-2-7-17)24-21(18)23(28)29-13-30-24/h3-5,8-13,17H,1-2,6-7H2,(H2,28,29,30)(H2,31,32,35)
InChIKeyZAWWCTXYZTURLN-UHFFFAOYSA-N
MW509.40 g/mol
LogP6.31
Rot. Bonds5

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

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea (PubChem CID 71615301) has the molecular formula C25H22Cl2N6O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea
PubChem CID71615301
Molecular FormulaC25H22Cl2N6O2
Molecular Weight509.40 g/mol
Exact Mass508.12
IUPAC Name1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea
SMILESNc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c1)cn2C1CCCC1
InChIInChI=1S/C25H22Cl2N6O2/c26-15-8-9-20(19(27)11-15)32-25(35)31-16-5-3-4-14(10-16)22(34)18-12-33(17-6-1-2-7-17)24-21(18)23(28)29-13-30-24/h3-5,8-13,17H,1-2,6-7H2,(H2,28,29,30)(H2,31,32,35)
InChIKeyZAWWCTXYZTURLN-UHFFFAOYSA-N
XLogP6.31
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea (CID 71615301) is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea is Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c1)cn2C1CCCC1.
What is the InChIKey of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea?
The InChIKey is ZAWWCTXYZTURLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O2/c26-15-8-9-20(19(27)11-15)32-25(35)31-16-5-3-4-14(10-16)22(34)18-12-33(17-6-1-2-7-17)24-21(18)23(28)29-13-30-24/h3-5,8-13,17H,1-2,6-7H2,(H2,28,29,30)(H2,31,32,35).
What are the key properties of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea?
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 509.40 g/mol, XLogP of 6.31, 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-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 71615301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).