(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

C46H42F6N14O9 — CID 159235227

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3ccc(C(F)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)O)n(C)c1=O.Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C23H20F3N7O4.C12H14N4O5.C11H8F3N3/c1-12(34)10-32-21(36)18-19(31(3)22(32)37)28-11-33(18)13(2)20(35)30-17-6-4-5-15(29-17)14-7-8-16(27-9-14)23(24,25)26;1-6(17)4-15-10(18)8-9(14(3)12(15)21)13-5-16(8)7(2)11(19)20;12-11(13,14)9-5-4-7(6-16-9)8-2-1-3-10(15)17-8/h4-9,11,13H,10H2,1-3H3,(H,29,30,35);5,7H,4H2,1-3H3,(H,19,20);1-6H,(H2,15,17)/t13-;7-;/m00./s1
InChIKeyKTJSIMCFAAZJON-POYXRZEVSA-N
MW1048.92 g/mol
LogP4.04
Rot. Bonds11

About (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (PubChem CID 159235227) has the molecular formula C46H42F6N14O9 and a molecular weight of 1048.92 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
PubChem CID159235227
Molecular FormulaC46H42F6N14O9
Molecular Weight1048.92 g/mol
Exact Mass1048.32
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3ccc(C(F)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)O)n(C)c1=O.Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C23H20F3N7O4.C12H14N4O5.C11H8F3N3/c1-12(34)10-32-21(36)18-19(31(3)22(32)37)28-11-33(18)13(2)20(35)30-17-6-4-5-15(29-17)14-7-8-16(27-9-14)23(24,25)26;1-6(17)4-15-10(18)8-9(14(3)12(15)21)13-5-16(8)7(2)11(19)20;12-11(13,14)9-5-4-7(6-16-9)8-2-1-3-10(15)17-8/h4-9,11,13H,10H2,1-3H3,(H,29,30,35);5,7H,4H2,1-3H3,(H,19,20);1-6H,(H2,15,17)/t13-;7-;/m00./s1
InChIKeyKTJSIMCFAAZJON-POYXRZEVSA-N
XLogP4.04
TPSA301.76 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.92
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (CID 159235227) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3ccc(C(F)(F)F)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)O)n(C)c1=O.Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
The InChIKey is KTJSIMCFAAZJON-POYXRZEVSA-N. The full InChI is InChI=1S/C23H20F3N7O4.C12H14N4O5.C11H8F3N3/c1-12(34)10-32-21(36)18-19(31(3)22(32)37)28-11-33(18)13(2)20(35)30-17-6-4-5-15(29-17)14-7-8-16(27-9-14)23(24,25)26;1-6(17)4-15-10(18)8-9(14(3)12(15)21)13-5-16(8)7(2)11(19)20;12-11(13,14)9-5-4-7(6-16-9)8-2-1-3-10(15)17-8/h4-9,11,13H,10H2,1-3H3,(H,29,30,35);5,7H,4H2,1-3H3,(H,19,20);1-6H,(H2,15,17)/t13-;7-;/m00./s1.
What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 1048.92 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanoic acid;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 159235227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).