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

C28H38N4O — CID 67793960

IUPAC1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCc1c(C)n(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12
InChIInChI=1S/C28H38N4O/c1-18(2)22-11-9-12-23(19(3)4)25(22)31-27(33)30-17-28(14-7-8-15-28)32-21(6)20(5)24-13-10-16-29-26(24)32/h9-13,16,18-19H,7-8,14-15,17H2,1-6H3,(H2,30,31,33)
InChIKeyKBDSZWKUQHRILT-UHFFFAOYSA-N
MW446.64 g/mol
LogP6.99
Rot. Bonds6

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

1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 67793960) has the molecular formula C28H38N4O and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID67793960
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
IUPAC Name1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCc1c(C)n(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12
InChIInChI=1S/C28H38N4O/c1-18(2)22-11-9-12-23(19(3)4)25(22)31-27(33)30-17-28(14-7-8-15-28)32-21(6)20(5)24-13-10-16-29-26(24)32/h9-13,16,18-19H,7-8,14-15,17H2,1-6H3,(H2,30,31,33)
InChIKeyKBDSZWKUQHRILT-UHFFFAOYSA-N
XLogP6.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(3-ethenylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]urea
CID 67794423
1-(2-propan-2-ylphenyl)-3-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]urea
CID 67792036
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103405
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-pyridin-3-ylcyclopentyl)methyl]urea
CID 14977528
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-phenylcyclobutyl)methyl]urea
CID 14977526
1-(4-cyclohexyl-1-methyl-2-oxo-1,8-naphthyridin-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 22106194
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea
CID 10476581
1-(2-methyl-6-propan-2-ylphenyl)-3-[(1-phenylcyclopentyl)methyl]urea
CID 14977537
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea
CID 15222556
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413
1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]urea
CID 22105977

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 67793960) is 1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is Cc1c(C)n(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c2ncccc12.
What is the InChIKey of 1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is KBDSZWKUQHRILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O/c1-18(2)22-11-9-12-23(19(3)4)25(22)31-27(33)30-17-28(14-7-8-15-28)32-21(6)20(5)24-13-10-16-29-26(24)32/h9-13,16,18-19H,7-8,14-15,17H2,1-6H3,(H2,30,31,33).
What are the key properties of 1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 446.64 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,3-dimethylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 67793960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).