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

C23H20F3N9O4 — CID 139269409

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-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)N1C=NC2C1C(=O)N(Cc1ccon1)C(=O)N2C
InChIInChI=1S/C23H20F3N9O4/c1-12(20(36)31-17-9-27-8-15(30-17)13-3-4-16(28-7-13)23(24,25)26)35-11-29-19-18(35)21(37)34(22(38)33(19)2)10-14-5-6-39-32-14/h3-9,11-12,18-19H,10H2,1-2H3,(H,30,31,36)/t12-,18?,19?/m0/s1
InChIKeyIWSRAVOXOJHZDN-RMEHTXHKSA-N
MW543.47 g/mol
LogP2.01
Rot. Bonds6

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

(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (PubChem CID 139269409) has the molecular formula C23H20F3N9O4 and a molecular weight of 543.47 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
PubChem CID139269409
Molecular FormulaC23H20F3N9O4
Molecular Weight543.47 g/mol
Exact Mass543.16
IUPAC Name(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-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)N1C=NC2C1C(=O)N(Cc1ccon1)C(=O)N2C
InChIInChI=1S/C23H20F3N9O4/c1-12(20(36)31-17-9-27-8-15(30-17)13-3-4-16(28-7-13)23(24,25)26)35-11-29-19-18(35)21(37)34(22(38)33(19)2)10-14-5-6-39-32-14/h3-9,11-12,18-19H,10H2,1-2H3,(H,30,31,36)/t12-,18?,19?/m0/s1
InChIKeyIWSRAVOXOJHZDN-RMEHTXHKSA-N
XLogP2.01
TPSA150.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (CID 139269409) is (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-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-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-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)N1C=NC2C1C(=O)N(Cc1ccon1)C(=O)N2C.
What is the InChIKey of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The InChIKey is IWSRAVOXOJHZDN-RMEHTXHKSA-N. The full InChI is InChI=1S/C23H20F3N9O4/c1-12(20(36)31-17-9-27-8-15(30-17)13-3-4-16(28-7-13)23(24,25)26)35-11-29-19-18(35)21(37)34(22(38)33(19)2)10-14-5-6-39-32-14/h3-9,11-12,18-19H,10H2,1-2H3,(H,30,31,36)/t12-,18?,19?/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide has a molecular weight of 543.47 g/mol, XLogP of 2.01, 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-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 139269409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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