2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine

C24H22ClFN8O — CID 129228450

IUPAC2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine
SMILESCCn1c(NCc2ccc(Oc3ncc(Cl)cn3)cc2F)nc2ccc(Nc3cc(C)[nH]n3)cc21
InChIInChI=1S/C24H22ClFN8O/c1-3-34-21-9-17(30-22-8-14(2)32-33-22)5-7-20(21)31-23(34)27-11-15-4-6-18(10-19(15)26)35-24-28-12-16(25)13-29-24/h4-10,12-13H,3,11H2,1-2H3,(H,27,31)(H2,30,32,33)
InChIKeySWLGVCUKVIWUGP-UHFFFAOYSA-N
MW492.95 g/mol
LogP5.82
Rot. Bonds8

About 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine

2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine (PubChem CID 129228450) has the molecular formula C24H22ClFN8O and a molecular weight of 492.95 g/mol. Its IUPAC name is 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine
PubChem CID129228450
Molecular FormulaC24H22ClFN8O
Molecular Weight492.95 g/mol
Exact Mass492.16
IUPAC Name2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine
SMILESCCn1c(NCc2ccc(Oc3ncc(Cl)cn3)cc2F)nc2ccc(Nc3cc(C)[nH]n3)cc21
InChIInChI=1S/C24H22ClFN8O/c1-3-34-21-9-17(30-22-8-14(2)32-33-22)5-7-20(21)31-23(34)27-11-15-4-6-18(10-19(15)26)35-24-28-12-16(25)13-29-24/h4-10,12-13H,3,11H2,1-2H3,(H,27,31)(H2,30,32,33)
InChIKeySWLGVCUKVIWUGP-UHFFFAOYSA-N
XLogP5.82
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.95
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 137133106
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine
CID 137133114
4-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135439792
7-fluoro-N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazol-3-yl]-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-3-amine
CID 156431643
3-(5-(3-amino-3-methylbutyl)-2-methoxyphenyl)-N-(2,4-difluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-amine
CID 44406270
3-(3-fluoro-4-methoxyphenyl)-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine
CID 134809760
6-N-[(4-methoxyphenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 168285994
1-(4-Phenoxyphenyl)-3-(1H-pyrazol-3-yl)-imidazo[1,5-a]pyrazin-8-ylamine
CID 44538699
1-(4-phenoxyphenyl)-3-(1H-pyrazol-4-yl)imidazo[1,5-a]pyrazin-8-amine
CID 57960966
US11014929, Example 63
CID 134326540
US11014929, Example 48
CID 134326934
3-[1-[(3-Fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980232

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine (CID 129228450) is 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine is CCn1c(NCc2ccc(Oc3ncc(Cl)cn3)cc2F)nc2ccc(Nc3cc(C)[nH]n3)cc21.
What is the InChIKey of 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?
The InChIKey is SWLGVCUKVIWUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN8O/c1-3-34-21-9-17(30-22-8-14(2)32-33-22)5-7-20(21)31-23(34)27-11-15-4-6-18(10-19(15)26)35-24-28-12-16(25)13-29-24/h4-10,12-13H,3,11H2,1-2H3,(H,27,31)(H2,30,32,33).
What are the key properties of 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?
2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine has a molecular weight of 492.95 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(5-chloropyrimidin-2-yl)oxy-2-fluorophenyl]methyl]-3-ethyl-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine is sourced from PubChem (CID 129228450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).