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

C22H21F3N8O4 — CID 139269296

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C22H21F3N8O4/c1-11(34)9-32-19(36)16-17(31(3)21(32)37)28-10-33(16)12(2)18(35)30-15-6-4-5-14(29-15)13-7-26-20(27-8-13)22(23,24)25/h4-8,10,12,16-17H,9H2,1-3H3,(H,29,30,35)/t12-,16?,17?/m0/s1
InChIKeySCSXGWMPTNIXNW-CDEQTRAXSA-N
MW518.46 g/mol
LogP1.41
Rot. Bonds6

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

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 139269296) has the molecular formula C22H21F3N8O4 and a molecular weight of 518.46 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID139269296
Molecular FormulaC22H21F3N8O4
Molecular Weight518.46 g/mol
Exact Mass518.16
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C22H21F3N8O4/c1-11(34)9-32-19(36)16-17(31(3)21(32)37)28-10-33(16)12(2)18(35)30-15-6-4-5-14(29-15)13-7-26-20(27-8-13)22(23,24)25/h4-8,10,12,16-17H,9H2,1-3H3,(H,29,30,35)/t12-,16?,17?/m0/s1
InChIKeySCSXGWMPTNIXNW-CDEQTRAXSA-N
XLogP1.41
TPSA141.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-Acetyl-8-cyclopentyl-5-methyl-2-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5330298
Pyrido-[2,3-d]-pyrimidin-7-one 58
CID 5330301
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11812296
6-(2-methoxypyrimidin-5-yl)-2-(2-morpholinoethylamino)-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45272901
1-[4-[2-(3,3-Difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685391
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685497
6-Acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 134156416
(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
CID 139269318
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
CID 139269511
Zamaporvint
CID 121273514
N-(2-Amino-4-methyl-pyrimidin-5-ylmethyl)-2-[3-(2,2-difluoro-2-phenyl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 44272674
N-(4-(trifluoromethyl)phenyl)-5-(3-(trifluoromethyl)pyridin-2-yl)pyrimidine-2-carboxamide
CID 44416398

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-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 139269296) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)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-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is SCSXGWMPTNIXNW-CDEQTRAXSA-N. The full InChI is InChI=1S/C22H21F3N8O4/c1-11(34)9-32-19(36)16-17(31(3)21(32)37)28-10-33(16)12(2)18(35)30-15-6-4-5-14(29-15)13-7-26-20(27-8-13)22(23,24)25/h4-8,10,12,16-17H,9H2,1-3H3,(H,29,30,35)/t12-,16?,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-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 518.46 g/mol, XLogP of 1.41, 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-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).