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

C22H21ClN6O — CID 58081249

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C22H21ClN6O/c1-13-5-21(24)28-14(2)19(13)10-26-22(30)17-8-27-29(12-17)11-15-3-4-20-16(6-15)7-18(23)9-25-20/h3-9,12H,10-11H2,1-2H3,(H2,24,28)(H,26,30)
InChIKeyKEVAKJMOXFNJON-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.66
Rot. Bonds5

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide (PubChem CID 58081249) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide
PubChem CID58081249
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C22H21ClN6O/c1-13-5-21(24)28-14(2)19(13)10-26-22(30)17-8-27-29(12-17)11-15-3-4-20-16(6-15)7-18(23)9-25-20/h3-9,12H,10-11H2,1-2H3,(H2,24,28)(H,26,30)
InChIKeyKEVAKJMOXFNJON-UHFFFAOYSA-N
XLogP3.66
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide (CID 58081249) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is KEVAKJMOXFNJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-13-5-21(24)28-14(2)19(13)10-26-22(30)17-8-27-29(12-17)11-15-3-4-20-16(6-15)7-18(23)9-25-20/h3-9,12H,10-11H2,1-2H3,(H2,24,28)(H,26,30).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 58081249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).