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

C25H20F3N9O3 — CID 118961159

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cncc(-c2ccc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIInChI=1S/C25H20F3N9O3/c1-14(22(38)34-19-11-29-10-17(33-19)15-6-7-18(31-9-15)25(26,27)28)37-13-32-21-20(37)23(39)36(24(40)35(21)2)12-16-5-3-4-8-30-16/h3-11,13-14H,12H2,1-2H3,(H,33,34,38)/t14-/m0/s1
InChIKeyNCAMCMDMPZEGLJ-AWEZNQCLSA-N
MW551.49 g/mol
LogP2.41
Rot. Bonds6

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

(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (PubChem CID 118961159) has the molecular formula C25H20F3N9O3 and a molecular weight of 551.49 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]pyrazin-2-yl]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]pyrazin-2-yl]propanamide
PubChem CID118961159
Molecular FormulaC25H20F3N9O3
Molecular Weight551.49 g/mol
Exact Mass551.16
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cncc(-c2ccc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIInChI=1S/C25H20F3N9O3/c1-14(22(38)34-19-11-29-10-17(33-19)15-6-7-18(31-9-15)25(26,27)28)37-13-32-21-20(37)23(39)36(24(40)35(21)2)12-16-5-3-4-8-30-16/h3-11,13-14H,12H2,1-2H3,(H,33,34,38)/t14-/m0/s1
InChIKeyNCAMCMDMPZEGLJ-AWEZNQCLSA-N
XLogP2.41
TPSA142.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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]pyrazin-2-yl]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]pyrazin-2-yl]propanamide (CID 118961159) is (2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-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-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]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]pyrazin-2-yl]propanamide is C[C@@H](C(=O)Nc1cncc(-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]pyrazin-2-yl]propanamide?
The InChIKey is NCAMCMDMPZEGLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20F3N9O3/c1-14(22(38)34-19-11-29-10-17(33-19)15-6-7-18(31-9-15)25(26,27)28)37-13-32-21-20(37)23(39)36(24(40)35(21)2)12-16-5-3-4-8-30-16/h3-11,13-14H,12H2,1-2H3,(H,33,34,38)/t14-/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]pyrazin-2-yl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide has a molecular weight of 551.49 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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]pyrazin-2-yl]propanamide is sourced from PubChem (CID 118961159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).