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

C22H21ClN6O — CID 134178166

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccn(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C22H21ClN6O/c1-13-7-21(24)27-14(2)18(13)11-26-22(30)20-5-6-29(28-20)12-15-3-4-19-16(8-15)9-17(23)10-25-19/h3-10H,11-12H2,1-2H3,(H2,24,27)(H,26,30)
InChIKeyVKIAGBWYTANQQQ-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-3-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide (PubChem CID 134178166) 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-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide
PubChem CID134178166
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-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccn(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C22H21ClN6O/c1-13-7-21(24)27-14(2)18(13)11-26-22(30)20-5-6-29(28-20)12-15-3-4-19-16(8-15)9-17(23)10-25-19/h3-10H,11-12H2,1-2H3,(H2,24,27)(H,26,30)
InChIKeyVKIAGBWYTANQQQ-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-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide (CID 134178166) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1ccn(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is VKIAGBWYTANQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-13-7-21(24)27-14(2)18(13)11-26-22(30)20-5-6-29(28-20)12-15-3-4-19-16(8-15)9-17(23)10-25-19/h3-10H,11-12H2,1-2H3,(H2,24,27)(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-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-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-3-carboxamide is sourced from PubChem (CID 134178166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).