1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea

C26H28ClN5O — CID 3212409

IUPAC1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea
SMILESCCCCc1nc2c(C)c(NC(=O)NCc3ccccc3)cnc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H28ClN5O/c1-3-4-10-23-31-24-18(2)22(30-26(33)29-15-19-8-6-5-7-9-19)16-28-25(24)32(23)17-20-11-13-21(27)14-12-20/h5-9,11-14,16H,3-4,10,15,17H2,1-2H3,(H2,29,30,33)
InChIKeyNBHVGHZGYJDFEC-UHFFFAOYSA-N
MW462.00 g/mol
LogP6.11
Rot. Bonds8

About 1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea

1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea (PubChem CID 3212409) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea
PubChem CID3212409
Molecular FormulaC26H28ClN5O
Molecular Weight462.00 g/mol
Exact Mass461.20
IUPAC Name1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea
SMILESCCCCc1nc2c(C)c(NC(=O)NCc3ccccc3)cnc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H28ClN5O/c1-3-4-10-23-31-24-18(2)22(30-26(33)29-15-19-8-6-5-7-9-19)16-28-25(24)32(23)17-20-11-13-21(27)14-12-20/h5-9,11-14,16H,3-4,10,15,17H2,1-2H3,(H2,29,30,33)
InChIKeyNBHVGHZGYJDFEC-UHFFFAOYSA-N
XLogP6.11
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.00
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea?
The IUPAC name of 1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea (CID 3212409) is 1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea.
What is the SMILES notation for 1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea?
The canonical SMILES for 1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea is CCCCc1nc2c(C)c(NC(=O)NCc3ccccc3)cnc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea?
The InChIKey is NBHVGHZGYJDFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O/c1-3-4-10-23-31-24-18(2)22(30-26(33)29-15-19-8-6-5-7-9-19)16-28-25(24)32(23)17-20-11-13-21(27)14-12-20/h5-9,11-14,16H,3-4,10,15,17H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea?
1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea has a molecular weight of 462.00 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea is sourced from PubChem (CID 3212409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).