N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride

C52H49Cl3FN11O3 — CID 157307425

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride
SMILESCc1cc(C)c(CN)c(C)n1.Cc1cc(N)nc(C)c1CNC(=O)c1cc(C#N)nc(Cc2ccc3ncc(Cl)cc3c2)c1.Cl.N#Cc1cc(C(=O)O)cc(Cc2ccc3ncc(Cl)cc3c2)n1.[2H]CF
InChIInChI=1S/C25H21ClN6O.C17H10ClN3O2.C9H14N2.CH3F.ClH/c1-14-5-24(28)31-15(2)22(14)13-30-25(33)18-9-20(32-21(10-18)11-27)7-16-3-4-23-17(6-16)8-19(26)12-29-23;18-13-5-11-3-10(1-2-16(11)20-9-13)4-14-6-12(17(22)23)7-15(8-19)21-14;1-6-4-7(2)11-8(3)9(6)5-10;1-2;/h3-6,8-10,12H,7,13H2,1-2H3,(H2,28,31)(H,30,33);1-3,5-7,9H,4H2,(H,22,23);4H,5,10H2,1-3H3;1H3;1H/i;;;1D;
InChIKeyUAQDWARUKSWSFU-JLMMQWLNSA-N
MW1002.40 g/mol
LogP10.19
Rot. Bonds9

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride (PubChem CID 157307425) has the molecular formula C52H49Cl3FN11O3 and a molecular weight of 1002.40 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride
PubChem CID157307425
Molecular FormulaC52H49Cl3FN11O3
Molecular Weight1002.40 g/mol
Exact Mass1000.31
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride
SMILESCc1cc(C)c(CN)c(C)n1.Cc1cc(N)nc(C)c1CNC(=O)c1cc(C#N)nc(Cc2ccc3ncc(Cl)cc3c2)c1.Cl.N#Cc1cc(C(=O)O)cc(Cc2ccc3ncc(Cl)cc3c2)n1.[2H]CF
InChIInChI=1S/C25H21ClN6O.C17H10ClN3O2.C9H14N2.CH3F.ClH/c1-14-5-24(28)31-15(2)22(14)13-30-25(33)18-9-20(32-21(10-18)11-27)7-16-3-4-23-17(6-16)8-19(26)12-29-23;18-13-5-11-3-10(1-2-16(11)20-9-13)4-14-6-12(17(22)23)7-15(8-19)21-14;1-6-4-7(2)11-8(3)9(6)5-10;1-2;/h3-6,8-10,12H,7,13H2,1-2H3,(H2,28,31)(H,30,33);1-3,5-7,9H,4H2,(H,22,23);4H,5,10H2,1-3H3;1H3;1H/i;;;1D;
InChIKeyUAQDWARUKSWSFU-JLMMQWLNSA-N
XLogP10.19
TPSA243.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.40
LogP ≤ 510.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride with MolForge

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Related Compounds

US10023557, Example 53
CID 118665126
US10023557, Example 56
CID 118665146
US10023557, Example 93
CID 118665155
US10023557, Example 95
CID 118665172
US10023557, Example 50
CID 118665177
US10023557, Example 94
CID 118665190
US10023557, Example 92
CID 118665210
US10023557, Example 26
CID 118665238
US10023557, Example 97
CID 118665282
US10023557, Example 96
CID 118665320
US10023557, Example 84
CID 118665404
US10023557, Example 207
CID 124181913

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride (CID 157307425) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride is Cc1cc(C)c(CN)c(C)n1.Cc1cc(N)nc(C)c1CNC(=O)c1cc(C#N)nc(Cc2ccc3ncc(Cl)cc3c2)c1.Cl.N#Cc1cc(C(=O)O)cc(Cc2ccc3ncc(Cl)cc3c2)n1.[2H]CF.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride?
The InChIKey is UAQDWARUKSWSFU-JLMMQWLNSA-N. The full InChI is InChI=1S/C25H21ClN6O.C17H10ClN3O2.C9H14N2.CH3F.ClH/c1-14-5-24(28)31-15(2)22(14)13-30-25(33)18-9-20(32-21(10-18)11-27)7-16-3-4-23-17(6-16)8-19(26)12-29-23;18-13-5-11-3-10(1-2-16(11)20-9-13)4-14-6-12(17(22)23)7-15(8-19)21-14;1-6-4-7(2)11-8(3)9(6)5-10;1-2;/h3-6,8-10,12H,7,13H2,1-2H3,(H2,28,31)(H,30,33);1-3,5-7,9H,4H2,(H,22,23);4H,5,10H2,1-3H3;1H3;1H/i;;;1D;.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride has a molecular weight of 1002.40 g/mol, XLogP of 10.19, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]-6-cyanopyridine-4-carboxylic acid;deuterio(fluoro)methane;(2,4,6-trimethyl-3-pyridinyl)methanamine;hydrochloride is sourced from PubChem (CID 157307425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).