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

C26H21F3N8O3 — CID 118960975

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIInChI=1S/C26H21F3N8O3/c1-15(23(38)34-20-8-5-7-18(33-20)16-9-10-19(31-12-16)26(27,28)29)37-14-32-22-21(37)24(39)36(25(40)35(22)2)13-17-6-3-4-11-30-17/h3-12,14-15H,13H2,1-2H3,(H,33,34,38)/t15-/m0/s1
InChIKeyXIHULXIDONOQSG-HNNXBMFYSA-N
MW550.50 g/mol
LogP3.02
Rot. Bonds6

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

(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 118960975) has the molecular formula C26H21F3N8O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
PubChem CID118960975
Molecular FormulaC26H21F3N8O3
Molecular Weight550.50 g/mol
Exact Mass550.17
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIInChI=1S/C26H21F3N8O3/c1-15(23(38)34-20-8-5-7-18(33-20)16-9-10-19(31-12-16)26(27,28)29)37-14-32-22-21(37)24(39)36(25(40)35(22)2)13-17-6-3-4-11-30-17/h3-12,14-15H,13H2,1-2H3,(H,33,34,38)/t15-/m0/s1
InChIKeyXIHULXIDONOQSG-HNNXBMFYSA-N
XLogP3.02
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 118960975) is (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C.
What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The InChIKey is XIHULXIDONOQSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H21F3N8O3/c1-15(23(38)34-20-8-5-7-18(33-20)16-9-10-19(31-12-16)26(27,28)29)37-14-32-22-21(37)24(39)36(25(40)35(22)2)13-17-6-3-4-11-30-17/h3-12,14-15H,13H2,1-2H3,(H,33,34,38)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide has a molecular weight of 550.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 118960975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).