5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide

C21H21ClN8O — CID 134178488

IUPAC5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nc(N)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H21ClN8O/c1-11-5-18(23)27-12(2)16(11)9-26-20(31)19-28-21(24)30(29-19)10-13-3-4-17-14(6-13)7-15(22)8-25-17/h3-8H,9-10H2,1-2H3,(H2,23,27)(H,26,31)(H2,24,28,29)
InChIKeyWDBBZFSOOMIEDT-UHFFFAOYSA-N
MW436.91 g/mol
LogP2.63
Rot. Bonds5

About 5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide

5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 134178488) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is 5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID134178488
Molecular FormulaC21H21ClN8O
Molecular Weight436.91 g/mol
Exact Mass436.15
IUPAC Name5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nc(N)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H21ClN8O/c1-11-5-18(23)27-12(2)16(11)9-26-20(31)19-28-21(24)30(29-19)10-13-3-4-17-14(6-13)7-15(22)8-25-17/h3-8H,9-10H2,1-2H3,(H2,23,27)(H,26,31)(H2,24,28,29)
InChIKeyWDBBZFSOOMIEDT-UHFFFAOYSA-N
XLogP2.63
TPSA137.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide (CID 134178488) is 5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1nc(N)n(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of 5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is WDBBZFSOOMIEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O/c1-11-5-18(23)27-12(2)16(11)9-26-20(31)19-28-21(24)30(29-19)10-13-3-4-17-14(6-13)7-15(22)8-25-17/h3-8H,9-10H2,1-2H3,(H2,23,27)(H,26,31)(H2,24,28,29).
What are the key properties of 5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide?
5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 436.91 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134178488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).