4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine

C26H25FN6 — CID 135329350

IUPAC4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine
SMILESC#Cc1ccc2nc(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(N)CC3)[nH]c2c1
InChIInChI=1S/C26H25FN6/c1-3-16-4-5-21-22(12-16)32-26(31-21)23-24(33-8-6-19(28)7-9-33)20(14-30-25(23)29)17-10-15(2)11-18(27)13-17/h1,4-5,10-14,19H,6-9,28H2,2H3,(H2,29,30)(H,31,32)
InChIKeyPTFAAUSTPOKMMP-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.23
Rot. Bonds3

About 4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine

4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine (PubChem CID 135329350) has the molecular formula C26H25FN6 and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine
PubChem CID135329350
Molecular FormulaC26H25FN6
Molecular Weight440.53 g/mol
Exact Mass440.21
IUPAC Name4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine
SMILESC#Cc1ccc2nc(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(N)CC3)[nH]c2c1
InChIInChI=1S/C26H25FN6/c1-3-16-4-5-21-22(12-16)32-26(31-21)23-24(33-8-6-19(28)7-9-33)20(14-30-25(23)29)17-10-15(2)11-18(27)13-17/h1,4-5,10-14,19H,6-9,28H2,2H3,(H2,29,30)(H,31,32)
InChIKeyPTFAAUSTPOKMMP-UHFFFAOYSA-N
XLogP4.23
TPSA96.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-(1H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amine
CID 135329336
2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile
CID 135329391
4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane
CID 171804854
1-[3-(3,5-dimethylphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164623072
4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-[4-methoxy-6-[(E)-methoxyiminomethyl]-1H-benzimidazol-2-yl]pyridin-2-amine
CID 135329345
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridazin-4-yl]piperidin-4-amine
CID 135329364
benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 151823347
N'-[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]-N'-butyl-N-methylethane-1,2-diamine
CID 166167973
4-(4-aminopiperidin-1-yl)-3-(1-ethenyl-5,6-difluorobenzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine
CID 135329439
4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxamide
CID 146450396
4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridine-2-carboxamide
CID 146450479
2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile
CID 139392731

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine (CID 135329350) is 4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine is C#Cc1ccc2nc(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(N)CC3)[nH]c2c1.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine?
The InChIKey is PTFAAUSTPOKMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6/c1-3-16-4-5-21-22(12-16)32-26(31-21)23-24(33-8-6-19(28)7-9-33)20(14-30-25(23)29)17-10-15(2)11-18(27)13-17/h1,4-5,10-14,19H,6-9,28H2,2H3,(H2,29,30)(H,31,32).
What are the key properties of 4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine?
4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine has a molecular weight of 440.53 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-3-(6-ethynyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridin-2-amine is sourced from PubChem (CID 135329350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).