[2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde

C50H54N14O3 — CID 158426346

IUPAC[2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde
SMILESCC(C)(C)Nc1ccc(-c2cnc(N)c(CO)c2)cc1N.CC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(-c3cnc(N)c(CO)c3)ccc21.O=Cc1ccccc1-n1cncn1
InChIInChI=1S/C25H25N7O.C16H22N4O.C9H7N3O/c1-25(2,3)32-22-9-8-16(17-10-18(13-33)23(26)28-12-17)11-20(22)30-24(32)19-6-4-5-7-21(19)31-15-27-14-29-31;1-16(2,3)20-14-5-4-10(7-13(14)17)11-6-12(9-21)15(18)19-8-11;13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h4-12,14-15,33H,13H2,1-3H3,(H2,26,28);4-8,20-21H,9,17H2,1-3H3,(H2,18,19);1-7H
InChIKeyHBCCMEKPTKAEDJ-UHFFFAOYSA-N
MW899.08 g/mol
LogP7.87
Rot. Bonds9

About [2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde

[2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde (PubChem CID 158426346) has the molecular formula C50H54N14O3 and a molecular weight of 899.08 g/mol. Its IUPAC name is [2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name[2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde
PubChem CID158426346
Molecular FormulaC50H54N14O3
Molecular Weight899.08 g/mol
Exact Mass898.45
IUPAC Name[2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde
SMILESCC(C)(C)Nc1ccc(-c2cnc(N)c(CO)c2)cc1N.CC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(-c3cnc(N)c(CO)c3)ccc21.O=Cc1ccccc1-n1cncn1
InChIInChI=1S/C25H25N7O.C16H22N4O.C9H7N3O/c1-25(2,3)32-22-9-8-16(17-10-18(13-33)23(26)28-12-17)11-20(22)30-24(32)19-6-4-5-7-21(19)31-15-27-14-29-31;1-16(2,3)20-14-5-4-10(7-13(14)17)11-6-12(9-21)15(18)19-8-11;13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h4-12,14-15,33H,13H2,1-3H3,(H2,26,28);4-8,20-21H,9,17H2,1-3H3,(H2,18,19);1-7H
InChIKeyHBCCMEKPTKAEDJ-UHFFFAOYSA-N
XLogP7.87
TPSA252.64 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500899.08
LogP ≤ 57.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde with MolForge

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Related Compounds

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US20240025884, Example 471
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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde?
The IUPAC name of [2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde (CID 158426346) is [2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde.
What is the SMILES notation for [2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde?
The canonical SMILES for [2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde is CC(C)(C)Nc1ccc(-c2cnc(N)c(CO)c2)cc1N.CC(C)(C)n1c(-c2ccccc2-n2cncn2)nc2cc(-c3cnc(N)c(CO)c3)ccc21.O=Cc1ccccc1-n1cncn1.
What is the InChIKey of [2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde?
The InChIKey is HBCCMEKPTKAEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O.C16H22N4O.C9H7N3O/c1-25(2,3)32-22-9-8-16(17-10-18(13-33)23(26)28-12-17)11-20(22)30-24(32)19-6-4-5-7-21(19)31-15-27-14-29-31;1-16(2,3)20-14-5-4-10(7-13(14)17)11-6-12(9-21)15(18)19-8-11;13-5-8-3-1-2-4-9(8)12-7-10-6-11-12/h4-12,14-15,33H,13H2,1-3H3,(H2,26,28);4-8,20-21H,9,17H2,1-3H3,(H2,18,19);1-7H.
What are the key properties of [2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde?
[2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde has a molecular weight of 899.08 g/mol, XLogP of 7.87, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[3-amino-4-(tert-butylamino)phenyl]-3-pyridinyl]methanol;[2-amino-5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-3-pyridinyl]methanol;2-(1,2,4-triazol-1-yl)benzaldehyde is sourced from PubChem (CID 158426346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).