N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride

C45H50Cl4N12O3 — CID 159505218

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride
SMILESC.Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)C1=NN=C(Cc2ccc3ncc(Cl)cc3c2)C1.Cl.Cl.O=C(O)C1=NN=C(Cc2ccc3ncc(Cl)cc3c2)C1
InChIInChI=1S/C22H21ClN6O.C14H10ClN3O2.C8H13N3.CH4.2ClH/c1-12-5-21(24)27-13(2)18(12)11-26-22(30)20-9-17(28-29-20)7-14-3-4-19-15(6-14)8-16(23)10-25-19;15-10-5-9-3-8(1-2-12(9)16-7-10)4-11-6-13(14(19)20)18-17-11;1-5-3-8(10)11-6(2)7(5)4-9;;;/h3-6,8,10H,7,9,11H2,1-2H3,(H2,24,27)(H,26,30);1-3,5,7H,4,6H2,(H,19,20);3H,4,9H2,1-2H3,(H2,10,11);1H4;2*1H
InChIKeyIWBKBLCCJUHSGX-UHFFFAOYSA-N
MW948.79 g/mol
LogP8.48
Rot. Bonds9

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride (PubChem CID 159505218) has the molecular formula C45H50Cl4N12O3 and a molecular weight of 948.79 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride
PubChem CID159505218
Molecular FormulaC45H50Cl4N12O3
Molecular Weight948.79 g/mol
Exact Mass946.29
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride
SMILESC.Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)C1=NN=C(Cc2ccc3ncc(Cl)cc3c2)C1.Cl.Cl.O=C(O)C1=NN=C(Cc2ccc3ncc(Cl)cc3c2)C1
InChIInChI=1S/C22H21ClN6O.C14H10ClN3O2.C8H13N3.CH4.2ClH/c1-12-5-21(24)27-13(2)18(12)11-26-22(30)20-9-17(28-29-20)7-14-3-4-19-15(6-14)8-16(23)10-25-19;15-10-5-9-3-8(1-2-12(9)16-7-10)4-11-6-13(14(19)20)18-17-11;1-5-3-8(10)11-6(2)7(5)4-9;;;/h3-6,8,10H,7,9,11H2,1-2H3,(H2,24,27)(H,26,30);1-3,5,7H,4,6H2,(H,19,20);3H,4,9H2,1-2H3,(H2,10,11);1H4;2*1H
InChIKeyIWBKBLCCJUHSGX-UHFFFAOYSA-N
XLogP8.48
TPSA245.46 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.79
LogP ≤ 58.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride with MolForge

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Related Compounds

US10023557, Example 29
CID 118212275
US10023557, Example 93
CID 118665155
N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665163
US10023557, Example 104
CID 118665211
US10023557, Example 96
CID 118665320
US10023557, Example 214
CID 124181950
US10023557, Example 241
CID 124182089
US10023557, Example 195
CID 124182091
US10023557, Example 238
CID 124183085
US10023557, Example 219
CID 126501514
US10023557, Example 220
CID 126501515
5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane
CID 158440791

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride (CID 159505218) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride is C.Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)C1=NN=C(Cc2ccc3ncc(Cl)cc3c2)C1.Cl.Cl.O=C(O)C1=NN=C(Cc2ccc3ncc(Cl)cc3c2)C1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride?
The InChIKey is IWBKBLCCJUHSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O.C14H10ClN3O2.C8H13N3.CH4.2ClH/c1-12-5-21(24)27-13(2)18(12)11-26-22(30)20-9-17(28-29-20)7-14-3-4-19-15(6-14)8-16(23)10-25-19;15-10-5-9-3-8(1-2-12(9)16-7-10)4-11-6-13(14(19)20)18-17-11;1-5-3-8(10)11-6(2)7(5)4-9;;;/h3-6,8,10H,7,9,11H2,1-2H3,(H2,24,27)(H,26,30);1-3,5,7H,4,6H2,(H,19,20);3H,4,9H2,1-2H3,(H2,10,11);1H4;2*1H.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride has a molecular weight of 948.79 g/mol, XLogP of 8.48, 9 rotatable bonds, 5 hydrogen bond donors, and 13 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]-4H-pyrazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;dihydrochloride is sourced from PubChem (CID 159505218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).