(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide

C22H22F3N7O4S — CID 139269374

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(C(F)(F)F)c(C)c3)n2)N(C)C1=O
InChIInChI=1S/C22H22F3N7O4S/c1-10-5-13(6-26-16(10)22(23,24)25)19-29-14(8-37-19)28-18(34)12(3)32-9-27-17-15(32)20(35)31(7-11(2)33)21(36)30(17)4/h5-6,8-9,12,15,17H,7H2,1-4H3,(H,28,34)/t12-,15?,17?/m0/s1
InChIKeyHEPGAQBTGNDGFV-VWDMACCTSA-N
MW537.52 g/mol
LogP2.38
Rot. Bonds6

About (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 139269374) has the molecular formula C22H22F3N7O4S and a molecular weight of 537.52 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
PubChem CID139269374
Molecular FormulaC22H22F3N7O4S
Molecular Weight537.52 g/mol
Exact Mass537.14
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(C(F)(F)F)c(C)c3)n2)N(C)C1=O
InChIInChI=1S/C22H22F3N7O4S/c1-10-5-13(6-26-16(10)22(23,24)25)19-29-14(8-37-19)28-18(34)12(3)32-9-27-17-15(32)20(35)31(7-11(2)33)21(36)30(17)4/h5-6,8-9,12,15,17H,7H2,1-4H3,(H,28,34)/t12-,15?,17?/m0/s1
InChIKeyHEPGAQBTGNDGFV-VWDMACCTSA-N
XLogP2.38
TPSA128.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide 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)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 139269374) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(C(F)(F)F)c(C)c3)n2)N(C)C1=O.
What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is HEPGAQBTGNDGFV-VWDMACCTSA-N. The full InChI is InChI=1S/C22H22F3N7O4S/c1-10-5-13(6-26-16(10)22(23,24)25)19-29-14(8-37-19)28-18(34)12(3)32-9-27-17-15(32)20(35)31(7-11(2)33)21(36)30(17)4/h5-6,8-9,12,15,17H,7H2,1-4H3,(H,28,34)/t12-,15?,17?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 537.52 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 139269374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).