lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine

C47H66FLiN14O7 — CID 158777858

About lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine

lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine (PubChem CID 158777858) has the molecular formula C47H66FLiN14O7 and a molecular weight of 966.08 g/mol. Its IUPAC name is lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine.

Molecular Properties

• Compound Name: lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine
• PubChem CID: 158777858
• Molecular Formula: C47H66FLiN14O7
• Molecular Weight: 966.08 g/mol
• Exact Mass: 965.54
• IUPAC Name: lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine
• SMILES: COCCN(C)c1ncc2c(n1)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2C.COCCN(C)c1ncc2c(n1)n(CC1CCC(C(=O)[O-])CC1)c(=O)n2C.Nc1ccncc1.[2H]CF.[Li+]
• InChI: InChI=1S/C23H31N7O3.C18H27N5O4.C5H6N2.CH3F.Li/c1-28(12-13-33-3)22-25-14-19-20(27-22)30(23(32)29(19)2)15-16-4-6-17(7-5-16)21(31)26-18-8-10-24-11-9-18;1-21(8-9-27-3)17-19-10-14-15(20-17)23(18(26)22(14)2)11-12-4-6-13(7-5-12)16(24)25;6-5-1-3-7-4-2-5;1-2;/h8-11,14,16-17H,4-7,12-13,15H2,1-3H3,(H,24,26,31);10,12-13H,4-9,11H2,1-3H3,(H,24,25);1-4H,(H2,6,7);1H3;/q;;;;+1/p-1/i;;;1D
• InChIKey: IARZBFICEFDKNS-JLMMQWLNSA-M
• XLogP: 0.08
• TPSA: 251.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.08
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine?

The IUPAC name of lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine (CID 158777858) is lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine.

What is the SMILES notation for lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine?

The canonical SMILES for lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine is COCCN(C)c1ncc2c(n1)n(CC1CCC(C(=O)Nc3ccncc3)CC1)c(=O)n2C.COCCN(C)c1ncc2c(n1)n(CC1CCC(C(=O)[O-])CC1)c(=O)n2C.Nc1ccncc1.[2H]CF.[Li+].

What is the InChIKey of lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine?

The InChIKey is IARZBFICEFDKNS-JLMMQWLNSA-M. The full InChI is InChI=1S/C23H31N7O3.C18H27N5O4.C5H6N2.CH3F.Li/c1-28(12-13-33-3)22-25-14-19-20(27-22)30(23(32)29(19)2)15-16-4-6-17(7-5-16)21(31)26-18-8-10-24-11-9-18;1-21(8-9-27-3)17-19-10-14-15(20-17)23(18(26)22(14)2)11-12-4-6-13(7-5-12)16(24)25;6-5-1-3-7-4-2-5;1-2;/h8-11,14,16-17H,4-7,12-13,15H2,1-3H3,(H,24,26,31);10,12-13H,4-9,11H2,1-3H3,(H,24,25);1-4H,(H2,6,7);1H3;/q;;;;+1/p-1/i;;;1D;.

What are the key properties of lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine?

lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine has a molecular weight of 966.08 g/mol, XLogP of 0.08, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;deuterio(fluoro)methane;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]cyclohexane-1-carboxylate;4-[[2-[2-methoxyethyl(methyl)amino]-7-methyl-8-oxopurin-9-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;pyridin-4-amine is sourced from PubChem (CID 158777858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).