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

C75H83Cl3N22O3 — CID 157287819

IUPACbis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine
SMILESCCN(CC)CC.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CN
InChIInChI=1S/2C23H24ClN7O.C23H20ClN7O.C6H15N/c3*1-13-5-22(26)29-14(2)18(13)10-28-23(32)19-12-31(30-21(19)8-25)11-15-3-4-20-16(6-15)7-17(24)9-27-20;1-4-7(5-2)6-3/h2*3-7,9,12H,8,10-11,25H2,1-2H3,(H2,26,29)(H,28,32);3-7,9,12H,10-11H2,1-2H3,(H2,26,29)(H,28,32);4-6H2,1-3H3
InChIKeyBALFWABOLGPXOX-UHFFFAOYSA-N
MW1447.00 g/mol
LogP11.11
Rot. Bonds20

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

bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine (PubChem CID 157287819) has the molecular formula C75H83Cl3N22O3 and a molecular weight of 1447.00 g/mol. Its IUPAC name is bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine.

Molecular Properties

Compound Namebis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine
PubChem CID157287819
Molecular FormulaC75H83Cl3N22O3
Molecular Weight1447.00 g/mol
Exact Mass1444.61
IUPAC Namebis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine
SMILESCCN(CC)CC.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CN
InChIInChI=1S/2C23H24ClN7O.C23H20ClN7O.C6H15N/c3*1-13-5-22(26)29-14(2)18(13)10-28-23(32)19-12-31(30-21(19)8-25)11-15-3-4-20-16(6-15)7-17(24)9-27-20;1-4-7(5-2)6-3/h2*3-7,9,12H,8,10-11,25H2,1-2H3,(H2,26,29)(H,28,32);3-7,9,12H,10-11H2,1-2H3,(H2,26,29)(H,28,32);4-6H2,1-3H3
InChIKeyBALFWABOLGPXOX-UHFFFAOYSA-N
XLogP11.11
TPSA375.23 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001447.00
LogP ≤ 511.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine with MolForge

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Related Compounds

US10301284, Example 15
CID 134177981
US10301284, Example 54
CID 134178037
US10301284, Example 52
CID 134178556
US10301284, Example 91
CID 134178601
US10301284, Example 93
CID 134178792
N-((6-Amino-2,4-dimethylpyridin-3-yl)methyl)-1-((3-chloroquinolin-6-yl)methyl)-1H-pyrazole-4-carboxamide
CID 58081249
US10301284, Example 108
CID 134177940
US10301284, Example 76
CID 134178075
US10301284, Example 77
CID 134178076
US10301284, Example 95
CID 134178112
US10301284, Example 130
CID 134178150
US10301284, Example 129
CID 134178160

Frequently Asked Questions

What is the IUPAC name of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine?
The IUPAC name of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine (CID 157287819) is bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine.
What is the SMILES notation for bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine?
The canonical SMILES for bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine is CCN(CC)CC.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1CN.
What is the InChIKey of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine?
The InChIKey is BALFWABOLGPXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H24ClN7O.C23H20ClN7O.C6H15N/c3*1-13-5-22(26)29-14(2)18(13)10-28-23(32)19-12-31(30-21(19)8-25)11-15-3-4-20-16(6-15)7-17(24)9-27-20;1-4-7(5-2)6-3/h2*3-7,9,12H,8,10-11,25H2,1-2H3,(H2,26,29)(H,28,32);3-7,9,12H,10-11H2,1-2H3,(H2,26,29)(H,28,32);4-6H2,1-3H3.
What are the key properties of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine?
bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine has a molecular weight of 1447.00 g/mol, XLogP of 11.11, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide;N,N-diethylethanamine is sourced from PubChem (CID 157287819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).