2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane

C49H43Cl2FN12O3 — CID 159967314

IUPAC2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane
SMILESCc1nc(N)c(C#N)cc1CNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.Cc1nc(N)c(C(N)=O)cc1CNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.[2H]CF
InChIInChI=1S/C24H21ClN6O2.C24H19ClN6O.CH3F/c1-13-17(10-20(23(27)32)22(26)31-13)11-30-24(33)15-4-5-28-19(9-15)7-14-2-3-21-16(6-14)8-18(25)12-29-21;1-14-19(8-18(11-26)23(27)31-14)12-30-24(32)16-4-5-28-21(10-16)7-15-2-3-22-17(6-15)9-20(25)13-29-22;1-2/h2-6,8-10,12H,7,11H2,1H3,(H2,26,31)(H2,27,32)(H,30,33);2-6,8-10,13H,7,12H2,1H3,(H2,27,31)(H,30,32);1H3/i;;1D
InChIKeyOECFHWOYLPFROG-PRQZKWGPSA-N
MW938.87 g/mol
LogP7.74
Rot. Bonds11

About 2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane

2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane (PubChem CID 159967314) has the molecular formula C49H43Cl2FN12O3 and a molecular weight of 938.87 g/mol. Its IUPAC name is 2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane.

Molecular Properties

Compound Name2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane
PubChem CID159967314
Molecular FormulaC49H43Cl2FN12O3
Molecular Weight938.87 g/mol
Exact Mass937.30
IUPAC Name2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane
SMILESCc1nc(N)c(C#N)cc1CNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.Cc1nc(N)c(C(N)=O)cc1CNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.[2H]CF
InChIInChI=1S/C24H21ClN6O2.C24H19ClN6O.CH3F/c1-13-17(10-20(23(27)32)22(26)31-13)11-30-24(33)15-4-5-28-19(9-15)7-14-2-3-21-16(6-14)8-18(25)12-29-21;1-14-19(8-18(11-26)23(27)31-14)12-30-24(32)16-4-5-28-21(10-16)7-15-2-3-22-17(6-15)9-20(25)13-29-22;1-2/h2-6,8-10,12H,7,11H2,1H3,(H2,26,31)(H2,27,32)(H,30,33);2-6,8-10,13H,7,12H2,1H3,(H2,27,31)(H,30,32);1H3/i;;1D
InChIKeyOECFHWOYLPFROG-PRQZKWGPSA-N
XLogP7.74
TPSA254.46 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.87
LogP ≤ 57.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane with MolForge

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Related Compounds

US10981893, Example 22
CID 124173195
5-(2-chloroanilino)-N-ethylbenzo[c][2,6]naphthyridine-7-carboxamide
CID 57392127
5-(2-chloroanilino)-N-propan-2-ylbenzo[c][2,6]naphthyridine-7-carboxamide
CID 57393893
5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide
CID 57395624
US10023557, Example 102
CID 118665170
US10023557, Example 91
CID 118665234
US10023557, Example 103
CID 118665235
US10023557, Example 89
CID 118665263
(2,8-Dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098946
(6-Methylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098976
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-6-ylmethanone
CID 119099036
US10023557, Example 165
CID 124181873

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane?
The IUPAC name of 2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane (CID 159967314) is 2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane.
What is the SMILES notation for 2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane?
The canonical SMILES for 2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane is Cc1nc(N)c(C#N)cc1CNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.Cc1nc(N)c(C(N)=O)cc1CNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.[2H]CF.
What is the InChIKey of 2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane?
The InChIKey is OECFHWOYLPFROG-PRQZKWGPSA-N. The full InChI is InChI=1S/C24H21ClN6O2.C24H19ClN6O.CH3F/c1-13-17(10-20(23(27)32)22(26)31-13)11-30-24(33)15-4-5-28-19(9-15)7-14-2-3-21-16(6-14)8-18(25)12-29-21;1-14-19(8-18(11-26)23(27)31-14)12-30-24(32)16-4-5-28-21(10-16)7-15-2-3-22-17(6-15)9-20(25)13-29-22;1-2/h2-6,8-10,12H,7,11H2,1H3,(H2,26,31)(H2,27,32)(H,30,33);2-6,8-10,13H,7,12H2,1H3,(H2,27,31)(H,30,32);1H3/i;;1D.
What are the key properties of 2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane?
2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane has a molecular weight of 938.87 g/mol, XLogP of 7.74, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[[2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carbonyl]amino]methyl]-6-methylpyridine-3-carboxamide;N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane is sourced from PubChem (CID 159967314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).