(3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol

C29H35N7O — CID 89359152

IUPAC(3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol
SMILESNc1cc(-c2cc(CCCCN3CCC[C@@H](O)C3)n3ncnc(N)c23)ccc1/C=N/Cc1ccccc1
InChIInChI=1S/C29H35N7O/c30-27-15-22(11-12-23(27)18-32-17-21-7-2-1-3-8-21)26-16-24(36-28(26)29(31)33-20-34-36)9-4-5-13-35-14-6-10-25(37)19-35/h1-3,7-8,11-12,15-16,18,20,25,37H,4-6,9-10,13-14,17,19,30H2,(H2,31,33,34)/b32-18+/t25-/m1/s1
InChIKeyBZBOGLCRYGDFNJ-PXFLCDOESA-N
MW497.65 g/mol
LogP3.96
Rot. Bonds9

About (3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol

(3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol (PubChem CID 89359152) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is (3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol
PubChem CID89359152
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name(3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol
SMILESNc1cc(-c2cc(CCCCN3CCC[C@@H](O)C3)n3ncnc(N)c23)ccc1/C=N/Cc1ccccc1
InChIInChI=1S/C29H35N7O/c30-27-15-22(11-12-23(27)18-32-17-21-7-2-1-3-8-21)26-16-24(36-28(26)29(31)33-20-34-36)9-4-5-13-35-14-6-10-25(37)19-35/h1-3,7-8,11-12,15-16,18,20,25,37H,4-6,9-10,13-14,17,19,30H2,(H2,31,33,34)/b32-18+/t25-/m1/s1
InChIKeyBZBOGLCRYGDFNJ-PXFLCDOESA-N
XLogP3.96
TPSA118.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol?
The IUPAC name of (3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol (CID 89359152) is (3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol is Nc1cc(-c2cc(CCCCN3CCC[C@@H](O)C3)n3ncnc(N)c23)ccc1/C=N/Cc1ccccc1.
What is the InChIKey of (3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol?
The InChIKey is BZBOGLCRYGDFNJ-PXFLCDOESA-N. The full InChI is InChI=1S/C29H35N7O/c30-27-15-22(11-12-23(27)18-32-17-21-7-2-1-3-8-21)26-16-24(36-28(26)29(31)33-20-34-36)9-4-5-13-35-14-6-10-25(37)19-35/h1-3,7-8,11-12,15-16,18,20,25,37H,4-6,9-10,13-14,17,19,30H2,(H2,31,33,34)/b32-18+/t25-/m1/s1.
What are the key properties of (3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol?
(3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol has a molecular weight of 497.65 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol is sourced from PubChem (CID 89359152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).