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

C22H22ClN7O — CID 134178115

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nnc(Cc2ccc3ncc(Cl)cc3c2)n1C
InChIInChI=1S/C22H22ClN7O/c1-12-6-19(24)27-13(2)17(12)11-26-22(31)21-29-28-20(30(21)3)8-14-4-5-18-15(7-14)9-16(23)10-25-18/h4-7,9-10H,8,11H2,1-3H3,(H2,24,27)(H,26,31)
InChIKeyKNFHNBUOVPFSSJ-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.13
Rot. Bonds5

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 134178115) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide
PubChem CID134178115
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nnc(Cc2ccc3ncc(Cl)cc3c2)n1C
InChIInChI=1S/C22H22ClN7O/c1-12-6-19(24)27-13(2)17(12)11-26-22(31)21-29-28-20(30(21)3)8-14-4-5-18-15(7-14)9-16(23)10-25-18/h4-7,9-10H,8,11H2,1-3H3,(H2,24,27)(H,26,31)
InChIKeyKNFHNBUOVPFSSJ-UHFFFAOYSA-N
XLogP3.13
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide (CID 134178115) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1nnc(Cc2ccc3ncc(Cl)cc3c2)n1C.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is KNFHNBUOVPFSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O/c1-12-6-19(24)27-13(2)17(12)11-26-22(31)21-29-28-20(30(21)3)8-14-4-5-18-15(7-14)9-16(23)10-25-18/h4-7,9-10H,8,11H2,1-3H3,(H2,24,27)(H,26,31).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 435.92 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134178115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).