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

C22H22ClN7O — CID 138658473

IUPAC4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1N
InChIInChI=1S/C22H22ClN7O/c1-12-5-20(25)28-13(2)17(12)9-27-22(31)21-18(24)11-30(29-21)10-14-3-4-19-15(6-14)7-16(23)8-26-19/h3-8,11H,9-10,24H2,1-2H3,(H2,25,28)(H,27,31)
InChIKeyRAEHGJMOKLSBEU-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.24
Rot. Bonds5

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

4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide (PubChem CID 138658473) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is 4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide
PubChem CID138658473
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Name4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1N
InChIInChI=1S/C22H22ClN7O/c1-12-5-20(25)28-13(2)17(12)9-27-22(31)21-18(24)11-30(29-21)10-14-3-4-19-15(6-14)7-16(23)8-26-19/h3-8,11H,9-10,24H2,1-2H3,(H2,25,28)(H,27,31)
InChIKeyRAEHGJMOKLSBEU-UHFFFAOYSA-N
XLogP3.24
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide (CID 138658473) is 4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-amino-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)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1N.
What is the InChIKey of 4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is RAEHGJMOKLSBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O/c1-12-5-20(25)28-13(2)17(12)9-27-22(31)21-18(24)11-30(29-21)10-14-3-4-19-15(6-14)7-16(23)8-26-19/h3-8,11H,9-10,24H2,1-2H3,(H2,25,28)(H,27,31).
What are the key properties of 4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide?
4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 435.92 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 138658473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).