1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine

C44H53ClF4N12 — CID 91498712

IUPAC1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
SMILESCc1nc(N(CCCC2CCN(C)CC2)N(CCCC2CCN(C)CC2)c2ncc(-c3nc4c(C)c(F)ccc4[nH]3)c(C(F)(F)F)n2)ncc1-c1nc2c(C)c(Cl)ccc2[nH]1
InChIInChI=1S/C44H53ClF4N12/c1-26-33(45)10-12-35-37(26)55-40(53-35)31-24-50-42(52-28(31)3)60(18-6-8-29-14-20-58(4)21-15-29)61(19-7-9-30-16-22-59(5)23-17-30)43-51-25-32(39(57-43)44(47,48)49)41-54-36-13-11-34(46)27(2)38(36)56-41/h10-13,24-25,29-30H,6-9,14-23H2,1-5H3,(H,53,55)(H,54,56)
InChIKeyIWJBJTHQDWVREC-UHFFFAOYSA-N
MW861.44 g/mol
LogP9.56
Rot. Bonds13

About 1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine

1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine (PubChem CID 91498712) has the molecular formula C44H53ClF4N12 and a molecular weight of 861.44 g/mol. Its IUPAC name is 1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine.

Molecular Properties

Compound Name1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
PubChem CID91498712
Molecular FormulaC44H53ClF4N12
Molecular Weight861.44 g/mol
Exact Mass860.41
IUPAC Name1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
SMILESCc1nc(N(CCCC2CCN(C)CC2)N(CCCC2CCN(C)CC2)c2ncc(-c3nc4c(C)c(F)ccc4[nH]3)c(C(F)(F)F)n2)ncc1-c1nc2c(C)c(Cl)ccc2[nH]1
InChIInChI=1S/C44H53ClF4N12/c1-26-33(45)10-12-35-37(26)55-40(53-35)31-24-50-42(52-28(31)3)60(18-6-8-29-14-20-58(4)21-15-29)61(19-7-9-30-16-22-59(5)23-17-30)43-51-25-32(39(57-43)44(47,48)49)41-54-36-13-11-34(46)27(2)38(36)56-41/h10-13,24-25,29-30H,6-9,14-23H2,1-5H3,(H,53,55)(H,54,56)
InChIKeyIWJBJTHQDWVREC-UHFFFAOYSA-N
XLogP9.56
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.44
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

IRE1|A kinase-IN-1
CID 139593294
3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
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3-(2-anilino-4-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
CID 155548986
6-(5-chloro-2-methyl-1H-benzo[d]imidazol-6-yl)-N-(4-(1-ethylpiperidin-4-yl)phenyl)-[1,2, 4]triazolo[4',3':1,6]pyrido[2,3-d]pyrimidin-2-amine
CID 146877532
2-N-[3-chloro-4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]-4-N-(2,3-dimethylindazol-6-yl)-4-N-methylpyrimidine-2,4-diamine
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US11472788, Example A41
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5-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804549
2-[4-chloro-1-[3-(1-methylpiperidin-4-yl)propyl]indol-5-yl]-5-fluoro-4-methyl-1H-benzimidazole
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CID 53250533
2-(2-chloro-6-fluorophenyl)-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The IUPAC name of 1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine (CID 91498712) is 1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine.
What is the SMILES notation for 1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The canonical SMILES for 1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine is Cc1nc(N(CCCC2CCN(C)CC2)N(CCCC2CCN(C)CC2)c2ncc(-c3nc4c(C)c(F)ccc4[nH]3)c(C(F)(F)F)n2)ncc1-c1nc2c(C)c(Cl)ccc2[nH]1.
What is the InChIKey of 1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
The InChIKey is IWJBJTHQDWVREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53ClF4N12/c1-26-33(45)10-12-35-37(26)55-40(53-35)31-24-50-42(52-28(31)3)60(18-6-8-29-14-20-58(4)21-15-29)61(19-7-9-30-16-22-59(5)23-17-30)43-51-25-32(39(57-43)44(47,48)49)41-54-36-13-11-34(46)27(2)38(36)56-41/h10-13,24-25,29-30H,6-9,14-23H2,1-5H3,(H,53,55)(H,54,56).
What are the key properties of 1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine?
1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine has a molecular weight of 861.44 g/mol, XLogP of 9.56, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine is sourced from PubChem (CID 91498712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).