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

C24H25F3N8O4 — CID 139269344

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCCCC(=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/C24H25F3N8O4/c1-4-6-15(36)11-34-21(38)18-19(33(3)23(34)39)30-12-35(18)13(2)20(37)32-17-8-5-7-16(31-17)14-9-28-22(29-10-14)24(25,26)27/h5,7-10,12-13,18-19H,4,6,11H2,1-3H3,(H,31,32,37)/t13-,18?,19?/m0/s1
InChIKeyVOSSAJQRHULDKM-MDAWKPQNSA-N
MW546.51 g/mol
LogP2.19
Rot. Bonds8

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

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 139269344) has the molecular formula C24H25F3N8O4 and a molecular weight of 546.51 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)-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-oxopentyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID139269344
Molecular FormulaC24H25F3N8O4
Molecular Weight546.51 g/mol
Exact Mass546.20
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCCCC(=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/C24H25F3N8O4/c1-4-6-15(36)11-34-21(38)18-19(33(3)23(34)39)30-12-35(18)13(2)20(37)32-17-8-5-7-16(31-17)14-9-28-22(29-10-14)24(25,26)27/h5,7-10,12-13,18-19H,4,6,11H2,1-3H3,(H,31,32,37)/t13-,18?,19?/m0/s1
InChIKeyVOSSAJQRHULDKM-MDAWKPQNSA-N
XLogP2.19
TPSA141.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]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-oxopentyl)-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-oxopentyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 139269344) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)-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-oxopentyl)-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-oxopentyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is CCCC(=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-oxopentyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is VOSSAJQRHULDKM-MDAWKPQNSA-N. The full InChI is InChI=1S/C24H25F3N8O4/c1-4-6-15(36)11-34-21(38)18-19(33(3)23(34)39)30-12-35(18)13(2)20(37)32-17-8-5-7-16(31-17)14-9-28-22(29-10-14)24(25,26)27/h5,7-10,12-13,18-19H,4,6,11H2,1-3H3,(H,31,32,37)/t13-,18?,19?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopentyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 546.51 g/mol, XLogP of 2.19, 8 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-oxopentyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).