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

C26H25FN6O2 — CID 67219570

IUPAC1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(N)c34)c2)c1
InChIInChI=1S/C26H25FN6O2/c1-15-9-10-20(27)21(11-15)32-26(35)31-17-6-4-5-16(12-17)23(34)19-13-33(18-7-2-3-8-18)25-22(19)24(28)29-14-30-25/h4-6,9-14,18H,2-3,7-8H2,1H3,(H2,28,29,30)(H2,31,32,35)
InChIKeyFOOPCYOJMREECW-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.45
Rot. Bonds5

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

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 67219570) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID67219570
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(N)c34)c2)c1
InChIInChI=1S/C26H25FN6O2/c1-15-9-10-20(27)21(11-15)32-26(35)31-17-6-4-5-16(12-17)23(34)19-13-33(18-7-2-3-8-18)25-22(19)24(28)29-14-30-25/h4-6,9-14,18H,2-3,7-8H2,1H3,(H2,28,29,30)(H2,31,32,35)
InChIKeyFOOPCYOJMREECW-UHFFFAOYSA-N
XLogP5.45
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 67219570) is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(N)c34)c2)c1.
What is the InChIKey of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is FOOPCYOJMREECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-15-9-10-20(27)21(11-15)32-26(35)31-17-6-4-5-16(12-17)23(34)19-13-33(18-7-2-3-8-18)25-22(19)24(28)29-14-30-25/h4-6,9-14,18H,2-3,7-8H2,1H3,(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-fluoro-5-methylphenyl)urea?
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 472.52 g/mol, XLogP of 5.45, 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-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 67219570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).