1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea

C27H28N8O2 — CID 11397851

IUPAC1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc2nc(-c3cn(C4CCCC4)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C27H28N8O2/c1-15-7-10-22(37-2)21(11-15)34-27(36)31-16-8-9-19-20(12-16)33-25(32-19)18-13-35(17-5-3-4-6-17)26-23(18)24(28)29-14-30-26/h7-14,17H,3-6H2,1-2H3,(H,32,33)(H2,28,29,30)(H2,31,34,36)
InChIKeyMOYWCBSZNIMDFG-UHFFFAOYSA-N
MW496.58 g/mol
LogP5.63
Rot. Bonds5

About 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea

1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea (PubChem CID 11397851) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea
PubChem CID11397851
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc2nc(-c3cn(C4CCCC4)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C27H28N8O2/c1-15-7-10-22(37-2)21(11-15)34-27(36)31-16-8-9-19-20(12-16)33-25(32-19)18-13-35(17-5-3-4-6-17)26-23(18)24(28)29-14-30-26/h7-14,17H,3-6H2,1-2H3,(H,32,33)(H2,28,29,30)(H2,31,34,36)
InChIKeyMOYWCBSZNIMDFG-UHFFFAOYSA-N
XLogP5.63
TPSA135.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea
CID 11260323
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea
CID 67219779
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 67219052
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
CID 54264130
1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea
CID 11488701
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
CID 22736249
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1-phenylmethanesulfonamide
CID 54222271
1-(4-bromophenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 17284854
1-(2-methoxy-5-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 51062441
1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea
CID 156857432
1-[4-(4-hydroxycyclohexyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 71072413

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea?
The IUPAC name of 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea (CID 11397851) is 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea.
What is the SMILES notation for 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea?
The canonical SMILES for 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea is COc1ccc(C)cc1NC(=O)Nc1ccc2nc(-c3cn(C4CCCC4)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea?
The InChIKey is MOYWCBSZNIMDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-15-7-10-22(37-2)21(11-15)34-27(36)31-16-8-9-19-20(12-16)33-25(32-19)18-13-35(17-5-3-4-6-17)26-23(18)24(28)29-14-30-26/h7-14,17H,3-6H2,1-2H3,(H,32,33)(H2,28,29,30)(H2,31,34,36).
What are the key properties of 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea?
1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea has a molecular weight of 496.58 g/mol, XLogP of 5.63, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 11397851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).