1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

C21H21N9O2 — CID 11373816

IUPAC1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc(=O)n(C)c4ncn(C)c34)cc2[nH]1
InChIInChI=1S/C21H21N9O2/c1-4-22-21(32)27-20-25-14-8-12(9-15(17(14)26-20)30-7-5-6-24-30)13-10-16(31)29(3)19-18(13)28(2)11-23-19/h5-11H,4H2,1-3H3,(H3,22,25,26,27,32)
InChIKeyJMLRKLMYVAQJNI-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.14
Rot. Bonds4

About 1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 11373816) has the molecular formula C21H21N9O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID11373816
Molecular FormulaC21H21N9O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc(=O)n(C)c4ncn(C)c34)cc2[nH]1
InChIInChI=1S/C21H21N9O2/c1-4-22-21(32)27-20-25-14-8-12(9-15(17(14)26-20)30-7-5-6-24-30)13-10-16(31)29(3)19-18(13)28(2)11-23-19/h5-11H,4H2,1-3H3,(H3,22,25,26,27,32)
InChIKeyJMLRKLMYVAQJNI-UHFFFAOYSA-N
XLogP2.14
TPSA127.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(1H-Imidazol-1-YL)-7-methyl-1H-benzimidazol-2-YL]-4-[(pyridin-2-ylmethyl)amino]pyridin-2(1H)-one
CID 135530418
2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(1H-imidazol-1-ylmethyl)-1H-pyrazole-5-carboxamide
CID 23646202
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(1H-1,2,3-triazol-1-ylmethyl)-1H-pyrazole-5-carboxamide
CID 23646204
1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
CID 145714274
N-cyclopropyl-1-{2-[(ethylcarbamoyl)amino]-7-(1H-pyrazol-1-yl)-1H-1,3-benzodiazol-5-yl}-1H-imidazole-4-carboxamide
CID 9844989
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11314018
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11393909
3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}-1-pyridin-3-ylurea
CID 135909514
2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[[(1S)-2-methyl-1-pyridin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138661878
2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138662420
N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 24818949

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (CID 11373816) is 1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc(=O)n(C)c4ncn(C)c34)cc2[nH]1.
What is the InChIKey of 1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is JMLRKLMYVAQJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O2/c1-4-22-21(32)27-20-25-14-8-12(9-15(17(14)26-20)30-7-5-6-24-30)13-10-16(31)29(3)19-18(13)28(2)11-23-19/h5-11H,4H2,1-3H3,(H3,22,25,26,27,32).
What are the key properties of 1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 431.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,4-dimethyl-5-oxoimidazo[4,5-b]pyridin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 11373816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).