(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

C38H34F6N14O7S2 — CID 159868540

IUPAC(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@@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/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)/t9-;;4-/m0.0/s1
InChIKeyNSAQIZAFMVSHHZ-XMDLOOMSSA-N
MW976.90 g/mol
LogP4.65
Rot. Bonds7

About (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

(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 159868540) has the molecular formula C38H34F6N14O7S2 and a molecular weight of 976.90 g/mol. Its IUPAC name is (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 Name(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 CID159868540
Molecular FormulaC38H34F6N14O7S2
Molecular Weight976.90 g/mol
Exact Mass976.21
IUPAC Name(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@@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/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)/t9-;;4-/m0.0/s1
InChIKeyNSAQIZAFMVSHHZ-XMDLOOMSSA-N
XLogP4.65
TPSA289.34 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.90
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze (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 (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 (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 159868540) is (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 (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 (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@@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 (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 NSAQIZAFMVSHHZ-XMDLOOMSSA-N. The full InChI is InChI=1S/C19H16F3N7O3S.C10H8F3N3S.C9H10N4O4/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)/t9-;;4-/m0.0/s1.
What are the key properties of (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?
(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 976.90 g/mol, XLogP of 4.65, 7 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 159868540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).