2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

C40H34F6N14O7 — CID 162149536

IUPAC2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
SMILESCc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)O
InChIInChI=1S/C20H16F3N7O3.C12H10F3N3.C8H8N4O4/c1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2-6H,1H3,(H2,16,18);3H,2H2,1H3,(H,13,14)(H,10,15,16)
InChIKeyZKZXNOUWBQOJAC-UHFFFAOYSA-N
MW936.79 g/mol
LogP3.41
Rot. Bonds7

About 2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (PubChem CID 162149536) has the molecular formula C40H34F6N14O7 and a molecular weight of 936.79 g/mol. Its IUPAC name is 2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
PubChem CID162149536
Molecular FormulaC40H34F6N14O7
Molecular Weight936.79 g/mol
Exact Mass936.26
IUPAC Name2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
SMILESCc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)O
InChIInChI=1S/C20H16F3N7O3.C12H10F3N3.C8H8N4O4/c1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2-6H,1H3,(H2,16,18);3H,2H2,1H3,(H,13,14)(H,10,15,16)
InChIKeyZKZXNOUWBQOJAC-UHFFFAOYSA-N
XLogP3.41
TPSA289.34 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.79
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine with MolForge

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Related Compounds

Imidazo[1,2-a]pyridin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098988
US9981944, Example 68
CID 122478560
US9981944, Example 69
CID 122478608
US11028104, Example 11
CID 162370184
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 118961432
[1-[2-Oxo-2-[(6-pyridin-3-yl-3-pyridinyl)amino]ethyl]triazol-4-yl]methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 145955894
3-Ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]purine-2,6-dione
CID 134205583
3-Ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione
CID 134205595
Antazoline 7-theophyllineacetate
CID 170350
(S)-2-(3-Methyl-1-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-2-yl)propanamide
CID 118961431
8-(4-((6-(t-Butyl)pyridin-3-yl)methyl)piperazin-1-yl)-7-(2-fluorobenzyl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione
CID 155410051
1-[4-[5-(4-Fluorophenyl)-3-(3-morpholin-4-ylpropyl)imidazol-4-yl]pyridin-1-ium-1-yl]ethyl 4-(2,4-dioxo-1-propylpteridin-3-yl)butanoate
CID 9896643

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (CID 162149536) is 2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)O.
What is the InChIKey of 2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The InChIKey is ZKZXNOUWBQOJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O3.C12H10F3N3.C8H8N4O4/c1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2-6H,1H3,(H2,16,18);3H,2H2,1H3,(H,13,14)(H,10,15,16).
What are the key properties of 2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 936.79 g/mol, XLogP of 3.41, 7 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,6-dioxopurin-7-yl)acetic acid;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 162149536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).