methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine

C39H38F6N14O7S2 — CID 162192610

IUPACmethane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine
SMILESC.C[C@@H](C(=O)O)n1cnc2c1c(=O)[nH]c(=O)n2C.Cc1cc(-c2nc(N)cs2)cnc1C(F)(F)F.Cc1cc(-c2nc(NC(=O)[C@H](C)n3cnc4c3c(=O)[nH]c(=O)n4C)cs2)cnc1C(F)(F)F
InChIInChI=1S/C19H16F3N7O3S.C10H8F3N3S.C9H10N4O4.CH4/c1-8-4-10(5-23-13(8)19(20,21)22)17-26-11(6-33-17)25-15(30)9(2)29-7-24-14-12(29)16(31)27-18(32)28(14)3;1-5-2-6(9-16-7(14)4-17-9)3-15-8(5)10(11,12)13;1-4(8(15)16)13-3-10-6-5(13)7(14)11-9(17)12(6)2;/h4-7,9H,1-3H3,(H,25,30)(H,27,31,32);2-4H,14H2,1H3;3-4H,1-2H3,(H,15,16)(H,11,14,17);1H4/t9-;;4-;/m0.0./s1
InChIKeyZQMXVWOWGBWWAQ-HJEGULPJSA-N
MW992.95 g/mol
LogP5.29
Rot. Bonds7

About methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine

methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine (PubChem CID 162192610) has the molecular formula C39H38F6N14O7S2 and a molecular weight of 992.95 g/mol. Its IUPAC name is methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine.

Molecular Properties

Compound Namemethane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine
PubChem CID162192610
Molecular FormulaC39H38F6N14O7S2
Molecular Weight992.95 g/mol
Exact Mass992.24
IUPAC Namemethane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine
SMILESC.C[C@@H](C(=O)O)n1cnc2c1c(=O)[nH]c(=O)n2C.Cc1cc(-c2nc(N)cs2)cnc1C(F)(F)F.Cc1cc(-c2nc(NC(=O)[C@H](C)n3cnc4c3c(=O)[nH]c(=O)n4C)cs2)cnc1C(F)(F)F
InChIInChI=1S/C19H16F3N7O3S.C10H8F3N3S.C9H10N4O4.CH4/c1-8-4-10(5-23-13(8)19(20,21)22)17-26-11(6-33-17)25-15(30)9(2)29-7-24-14-12(29)16(31)27-18(32)28(14)3;1-5-2-6(9-16-7(14)4-17-9)3-15-8(5)10(11,12)13;1-4(8(15)16)13-3-10-6-5(13)7(14)11-9(17)12(6)2;/h4-7,9H,1-3H3,(H,25,30)(H,27,31,32);2-4H,14H2,1H3;3-4H,1-2H3,(H,15,16)(H,11,14,17);1H4/t9-;;4-;/m0.0./s1
InChIKeyZQMXVWOWGBWWAQ-HJEGULPJSA-N
XLogP5.29
TPSA289.34 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.95
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine?
The IUPAC name of methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine (CID 162192610) is methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine.
What is the SMILES notation for methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine?
The canonical SMILES for methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine is C.C[C@@H](C(=O)O)n1cnc2c1c(=O)[nH]c(=O)n2C.Cc1cc(-c2nc(N)cs2)cnc1C(F)(F)F.Cc1cc(-c2nc(NC(=O)[C@H](C)n3cnc4c3c(=O)[nH]c(=O)n4C)cs2)cnc1C(F)(F)F.
What is the InChIKey of methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine?
The InChIKey is ZQMXVWOWGBWWAQ-HJEGULPJSA-N. The full InChI is InChI=1S/C19H16F3N7O3S.C10H8F3N3S.C9H10N4O4.CH4/c1-8-4-10(5-23-13(8)19(20,21)22)17-26-11(6-33-17)25-15(30)9(2)29-7-24-14-12(29)16(31)27-18(32)28(14)3;1-5-2-6(9-16-7(14)4-17-9)3-15-8(5)10(11,12)13;1-4(8(15)16)13-3-10-6-5(13)7(14)11-9(17)12(6)2;/h4-7,9H,1-3H3,(H,25,30)(H,27,31,32);2-4H,14H2,1H3;3-4H,1-2H3,(H,15,16)(H,11,14,17);1H4/t9-;;4-;/m0.0./s1.
What are the key properties of methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine?
methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine has a molecular weight of 992.95 g/mol, XLogP of 5.29, 7 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-amine is sourced from PubChem (CID 162192610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).