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

C22H19ClN8O — CID 134178112

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C22H19ClN8O/c1-12-5-20(25)28-13(2)17(12)10-27-22(32)21-19(8-24)29-31(30-21)11-14-3-4-18-15(6-14)7-16(23)9-26-18/h3-7,9H,10-11H2,1-2H3,(H2,25,28)(H,27,32)
InChIKeyBGBQIVACHOGRQL-UHFFFAOYSA-N
MW446.90 g/mol
LogP2.92
Rot. Bonds5

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide (PubChem CID 134178112) has the molecular formula C22H19ClN8O and a molecular weight of 446.90 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide
PubChem CID134178112
Molecular FormulaC22H19ClN8O
Molecular Weight446.90 g/mol
Exact Mass446.14
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C22H19ClN8O/c1-12-5-20(25)28-13(2)17(12)10-27-22(32)21-19(8-24)29-31(30-21)11-14-3-4-18-15(6-14)7-16(23)9-26-18/h3-7,9H,10-11H2,1-2H3,(H2,25,28)(H,27,32)
InChIKeyBGBQIVACHOGRQL-UHFFFAOYSA-N
XLogP2.92
TPSA135.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide (CID 134178112) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide?
The InChIKey is BGBQIVACHOGRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O/c1-12-5-20(25)28-13(2)17(12)10-27-22(32)21-19(8-24)29-31(30-21)11-14-3-4-18-15(6-14)7-16(23)9-26-18/h3-7,9H,10-11H2,1-2H3,(H2,25,28)(H,27,32).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide has a molecular weight of 446.90 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide is sourced from PubChem (CID 134178112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).