N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide

C20H22ClN9O — CID 122182482

IUPACN-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
InChIInChI=1S/C20H22ClN9O/c1-12(31)29(2)10-14-8-17(28-27-14)25-16-6-7-22-20(26-16)30(3)9-13-4-5-15-19(18(13)21)24-11-23-15/h4-8,11H,9-10H2,1-3H3,(H,23,24)(H2,22,25,26,27,28)
InChIKeyQWEVDRWHPRYUQT-UHFFFAOYSA-N
MW439.91 g/mol
LogP3.09
Rot. Bonds7

About N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide

N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide (PubChem CID 122182482) has the molecular formula C20H22ClN9O and a molecular weight of 439.91 g/mol. Its IUPAC name is N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide
PubChem CID122182482
Molecular FormulaC20H22ClN9O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC NameN-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
InChIInChI=1S/C20H22ClN9O/c1-12(31)29(2)10-14-8-17(28-27-14)25-16-6-7-22-20(26-16)30(3)9-13-4-5-15-19(18(13)21)24-11-23-15/h4-8,11H,9-10H2,1-3H3,(H,23,24)(H2,22,25,26,27,28)
InChIKeyQWEVDRWHPRYUQT-UHFFFAOYSA-N
XLogP3.09
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide with MolForge

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Related Compounds

N~2~-[(7-Chloro-1h-Benzimidazol-6-Yl)methyl]-N~4~-(5-Cyclopropyl-1h-Pyrazol-3-Yl)pyrimidine-2,4-Diamine
CID 89766097
ML300-based SC inhibitor 40
CID 156027236
2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53319647
(2-chlorophenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53319646
2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 71528975
2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 71529248
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 71529410
N2-[(1S)-1-(1H-Benzimidazol-5-yl)ethyl]-N4-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 86694730
2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(oxolan-2-yl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
CID 89766055
6-chloro-2-methyl-N-[5-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]pyrimidin-4-amine
CID 136126928
IRE1|A kinase-IN-1
CID 139593294
US10894784, Example 69.02
CID 129261351

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide (CID 122182482) is N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1.
What is the InChIKey of N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide?
The InChIKey is QWEVDRWHPRYUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN9O/c1-12(31)29(2)10-14-8-17(28-27-14)25-16-6-7-22-20(26-16)30(3)9-13-4-5-15-19(18(13)21)24-11-23-15/h4-8,11H,9-10H2,1-3H3,(H,23,24)(H2,22,25,26,27,28).
What are the key properties of N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide?
N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide has a molecular weight of 439.91 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-[(4-chloro-1H-benzimidazol-5-yl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 122182482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).