5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide

C27H35N7O — CID 126481107

IUPAC5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide
SMILESC[C@H]1CCC[C@H](n2cnc3cc(-c4cc(N(C)CCN(C)C)c(C(N)=O)c5[nH]cnc45)ccc32)C1
InChIInChI=1S/C27H35N7O/c1-17-6-5-7-19(12-17)34-16-31-21-13-18(8-9-22(21)34)20-14-23(33(4)11-10-32(2)3)24(27(28)35)26-25(20)29-15-30-26/h8-9,13-17,19H,5-7,10-12H2,1-4H3,(H2,28,35)(H,29,30)/t17-,19-/m0/s1
InChIKeyPPHHLYLXUIZJPF-HKUYNNGSSA-N
MW473.63 g/mol
LogP4.43
Rot. Bonds7

About 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide

5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide (PubChem CID 126481107) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide
PubChem CID126481107
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide
SMILESC[C@H]1CCC[C@H](n2cnc3cc(-c4cc(N(C)CCN(C)C)c(C(N)=O)c5[nH]cnc45)ccc32)C1
InChIInChI=1S/C27H35N7O/c1-17-6-5-7-19(12-17)34-16-31-21-13-18(8-9-22(21)34)20-14-23(33(4)11-10-32(2)3)24(27(28)35)26-25(20)29-15-30-26/h8-9,13-17,19H,5-7,10-12H2,1-4H3,(H2,28,35)(H,29,30)/t17-,19-/m0/s1
InChIKeyPPHHLYLXUIZJPF-HKUYNNGSSA-N
XLogP4.43
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
The IUPAC name of 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide (CID 126481107) is 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide is C[C@H]1CCC[C@H](n2cnc3cc(-c4cc(N(C)CCN(C)C)c(C(N)=O)c5[nH]cnc45)ccc32)C1.
What is the InChIKey of 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
The InChIKey is PPHHLYLXUIZJPF-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H35N7O/c1-17-6-5-7-19(12-17)34-16-31-21-13-18(8-9-22(21)34)20-14-23(33(4)11-10-32(2)3)24(27(28)35)26-25(20)29-15-30-26/h8-9,13-17,19H,5-7,10-12H2,1-4H3,(H2,28,35)(H,29,30)/t17-,19-/m0/s1.
What are the key properties of 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide?
5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide has a molecular weight of 473.63 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl-methylamino]-7-[1-[(1S,3S)-3-methylcyclohexyl]benzimidazol-5-yl]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 126481107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).