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

C22H21F3N8O4 — CID 139269295

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cncc(-c3ccc(C(F)(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C22H21F3N8O4/c1-11(34)9-32-20(36)17-18(31(3)21(32)37)28-10-33(17)12(2)19(35)30-16-8-26-7-14(29-16)13-4-5-15(27-6-13)22(23,24)25/h4-8,10,12,17-18H,9H2,1-3H3,(H,29,30,35)/t12-,17?,18?/m0/s1
InChIKeyILISCSBQGULGTD-KAMYHZANSA-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-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (PubChem CID 139269295) 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-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
PubChem CID139269295
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-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cncc(-c3ccc(C(F)(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C22H21F3N8O4/c1-11(34)9-32-20(36)17-18(31(3)21(32)37)28-10-33(17)12(2)19(35)30-16-8-26-7-14(29-16)13-4-5-15(27-6-13)22(23,24)25/h4-8,10,12,17-18H,9H2,1-3H3,(H,29,30,35)/t12-,17?,18?/m0/s1
InChIKeyILISCSBQGULGTD-KAMYHZANSA-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

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CID 447221
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-3-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 10884041
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 11004075
4-amino-1-[[6-(2-piperidin-1-ylethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56669090
3-amino-N-[3-(4-aminopiperidin-1-yl)pyridin-2-yl]-6-[6-(dimethylamino)-3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
CID 118873182
3-amino-N-[3-(4-aminopiperidin-1-yl)pyridin-2-yl]-6-[6-(azetidin-1-yl)-3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
CID 118873326
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
4-amino-1-[[6-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56672557
2-[N-methyl-4-(2-methyl-4-pyridinyl)anilino]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
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N-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)acetamide
CID 2741630

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-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (CID 139269295) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cncc(-c3ccc(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-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The InChIKey is ILISCSBQGULGTD-KAMYHZANSA-N. The full InChI is InChI=1S/C22H21F3N8O4/c1-11(34)9-32-20(36)17-18(31(3)21(32)37)28-10-33(17)12(2)19(35)30-16-8-26-7-14(29-16)13-4-5-15(27-6-13)22(23,24)25/h4-8,10,12,17-18H,9H2,1-3H3,(H,29,30,35)/t12-,17?,18?/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-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]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-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 139269295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).