4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide

C21H24ClN5O2 — CID 130407532

IUPAC4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(Cc3ccc(Cl)nc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(N)c21
InChIInChI=1S/C21H24ClN5O2/c1-27-11-25-19-13(8-12-6-7-17(22)24-10-12)9-14(18(23)20(19)27)21(29)26-15-4-2-3-5-16(15)28/h6-7,9-11,15-16,28H,2-5,8,23H2,1H3,(H,26,29)/t15-,16-/m0/s1
InChIKeyILFIUULKHDESMD-HOTGVXAUSA-N
MW413.91 g/mol
LogP2.83
Rot. Bonds4

About 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide

4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide (PubChem CID 130407532) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide
PubChem CID130407532
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(Cc3ccc(Cl)nc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(N)c21
InChIInChI=1S/C21H24ClN5O2/c1-27-11-25-19-13(8-12-6-7-17(22)24-10-12)9-14(18(23)20(19)27)21(29)26-15-4-2-3-5-16(15)28/h6-7,9-11,15-16,28H,2-5,8,23H2,1H3,(H,26,29)/t15-,16-/m0/s1
InChIKeyILFIUULKHDESMD-HOTGVXAUSA-N
XLogP2.83
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155133238
N-[(1S,2S)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155125003
7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
CID 134312620
4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide
CID 130441262
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 161242138
8-amino-5-[(4-chlorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]quinoline-7-carboxamide
CID 130229233
5-chloro-4-[[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 129017531
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide
CID 53307897
8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide
CID 142751744
5-amino-2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]pyridine-4-carboxamide
CID 114089621
N-[(1S,2S)-2-hydroxycyclohexyl]-5,6-dimethyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 129017580
1-fluoro-N-(2-hydroxycyclohexyl)-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 122668773

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide (CID 130407532) is 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide is Cn1cnc2c(Cc3ccc(Cl)nc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(N)c21.
What is the InChIKey of 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide?
The InChIKey is ILFIUULKHDESMD-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-27-11-25-19-13(8-12-6-7-17(22)24-10-12)9-14(18(23)20(19)27)21(29)26-15-4-2-3-5-16(15)28/h6-7,9-11,15-16,28H,2-5,8,23H2,1H3,(H,26,29)/t15-,16-/m0/s1.
What are the key properties of 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide?
4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 130407532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).