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

C27H28N6O3 — CID 67218825

IUPAC1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)Nc1cccc(C(=O)c2cn(C3CCCC3)c3ncnc(N)c23)c1
InChIInChI=1S/C27H28N6O3/c1-16-10-11-22(36-2)21(12-16)32-27(35)31-18-7-5-6-17(13-18)24(34)20-14-33(19-8-3-4-9-19)26-23(20)25(28)29-15-30-26/h5-7,10-15,19H,3-4,8-9H2,1-2H3,(H2,28,29,30)(H2,31,32,35)
InChIKeyGYFAPMADUQCILZ-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.32
Rot. Bonds6

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

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea (PubChem CID 67218825) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
PubChem CID67218825
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)Nc1cccc(C(=O)c2cn(C3CCCC3)c3ncnc(N)c23)c1
InChIInChI=1S/C27H28N6O3/c1-16-10-11-22(36-2)21(12-16)32-27(35)31-18-7-5-6-17(13-18)24(34)20-14-33(19-8-3-4-9-19)26-23(20)25(28)29-15-30-26/h5-7,10-15,19H,3-4,8-9H2,1-2H3,(H2,28,29,30)(H2,31,32,35)
InChIKeyGYFAPMADUQCILZ-UHFFFAOYSA-N
XLogP5.32
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-methoxy-5-methylphenyl)urea?
The IUPAC name of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea (CID 67218825) is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea is COc1ccc(C)cc1NC(=O)Nc1cccc(C(=O)c2cn(C3CCCC3)c3ncnc(N)c23)c1.
What is the InChIKey of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea?
The InChIKey is GYFAPMADUQCILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-16-10-11-22(36-2)21(12-16)32-27(35)31-18-7-5-6-17(13-18)24(34)20-14-33(19-8-3-4-9-19)26-23(20)25(28)29-15-30-26/h5-7,10-15,19H,3-4,8-9H2,1-2H3,(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-methoxy-5-methylphenyl)urea?
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea has a molecular weight of 484.56 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 67218825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).