1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea

C29H40N4O — CID 67794157

IUPAC1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea
SMILESCCCc1cn(C2(CN(C(N)=O)c3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12
InChIInChI=1S/C29H40N4O/c1-6-11-22-18-33(27-25(22)14-10-17-31-27)29(15-7-8-16-29)19-32(28(30)34)26-23(20(2)3)12-9-13-24(26)21(4)5/h9-10,12-14,17-18,20-21H,6-8,11,15-16,19H2,1-5H3,(H2,30,34)
InChIKeyJMSGRAFVXOFZRE-UHFFFAOYSA-N
MW460.67 g/mol
LogP7.09
Rot. Bonds8

About 1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea

1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea (PubChem CID 67794157) has the molecular formula C29H40N4O and a molecular weight of 460.67 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea
PubChem CID67794157
Molecular FormulaC29H40N4O
Molecular Weight460.67 g/mol
Exact Mass460.32
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea
SMILESCCCc1cn(C2(CN(C(N)=O)c3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12
InChIInChI=1S/C29H40N4O/c1-6-11-22-18-33(27-25(22)14-10-17-31-27)29(15-7-8-16-29)19-32(28(30)34)26-23(20(2)3)12-9-13-24(26)21(4)5/h9-10,12-14,17-18,20-21H,6-8,11,15-16,19H2,1-5H3,(H2,30,34)
InChIKeyJMSGRAFVXOFZRE-UHFFFAOYSA-N
XLogP7.09
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-1-[2,6-di(propan-2-yl)phenyl]urea
CID 54484344
1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride
CID 67792907
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea
CID 67794423
3-acetyl-1-[[1-(3-butylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-5-hydroxypyridazin-4-one
CID 144808005
1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 67793960
1-[2,6-di(propan-2-yl)phenyl]-1-[5-methyl-2-(1-methylindol-3-yl)hex-4-enyl]urea
CID 54057644
1-(2-propan-2-ylphenyl)-3-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]urea
CID 67792036
2-(6-propan-2-yldibenzofuran-4-yl)-3-propylpyridine
CID 141322969
1-[1-butyl-4-[3-[2-(dimethylamino)ethoxy]phenyl]-2-oxo-1,8-naphthyridin-3-yl]-1-[2,6-di(propan-2-yl)phenyl]urea
CID 142630630
(1-pentylpyrrolo[2,3-b]pyridin-3-yl)methanamine
CID 66415692
2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 66414126
3-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropanamide
CID 66414687

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea (CID 67794157) is 1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea is CCCc1cn(C2(CN(C(N)=O)c3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea?
The InChIKey is JMSGRAFVXOFZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O/c1-6-11-22-18-33(27-25(22)14-10-17-31-27)29(15-7-8-16-29)19-32(28(30)34)26-23(20(2)3)12-9-13-24(26)21(4)5/h9-10,12-14,17-18,20-21H,6-8,11,15-16,19H2,1-5H3,(H2,30,34).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea has a molecular weight of 460.67 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-1-[[1-(3-propylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea is sourced from PubChem (CID 67794157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).