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

C25H22F3N9O3 — CID 139269297

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(Cc1ccccn1)C(=O)N2C
InChIInChI=1S/C25H22F3N9O3/c1-14(21(38)34-18-8-5-7-17(33-18)15-10-30-23(31-11-15)25(26,27)28)37-13-32-20-19(37)22(39)36(24(40)35(20)2)12-16-6-3-4-9-29-16/h3-11,13-14,19-20H,12H2,1-2H3,(H,33,34,38)/t14-,19?,20?/m0/s1
InChIKeyAIWFLCHJQFYCIN-JAGHRAMZSA-N
MW553.51 g/mol
LogP2.41
Rot. Bonds6

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

(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 139269297) has the molecular formula C25H22F3N9O3 and a molecular weight of 553.51 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID139269297
Molecular FormulaC25H22F3N9O3
Molecular Weight553.51 g/mol
Exact Mass553.18
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(Cc1ccccn1)C(=O)N2C
InChIInChI=1S/C25H22F3N9O3/c1-14(21(38)34-18-8-5-7-17(33-18)15-10-30-23(31-11-15)25(26,27)28)37-13-32-20-19(37)22(39)36(24(40)35(20)2)12-16-6-3-4-9-29-16/h3-11,13-14,19-20H,12H2,1-2H3,(H,33,34,38)/t14-,19?,20?/m0/s1
InChIKeyAIWFLCHJQFYCIN-JAGHRAMZSA-N
XLogP2.41
TPSA136.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 139269297) is (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(Cc1ccccn1)C(=O)N2C.
What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is AIWFLCHJQFYCIN-JAGHRAMZSA-N. The full InChI is InChI=1S/C25H22F3N9O3/c1-14(21(38)34-18-8-5-7-17(33-18)15-10-30-23(31-11-15)25(26,27)28)37-13-32-20-19(37)22(39)36(24(40)35(20)2)12-16-6-3-4-9-29-16/h3-11,13-14,19-20H,12H2,1-2H3,(H,33,34,38)/t14-,19?,20?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 553.51 g/mol, XLogP of 2.41, 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-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).