2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide

C23H18F3N9O4 — CID 118961190

IUPAC2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCC(C(=O)Nc1cncc(-c2ccc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccon1)c(=O)n2C
InChIInChI=1S/C23H18F3N9O4/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/h3-9,11-12H,10H2,1-2H3,(H,30,31,36)
InChIKeyJYHBGHGDNGBHLR-UHFFFAOYSA-N
MW541.45 g/mol
LogP2.00
Rot. Bonds6

About 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide

2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (PubChem CID 118961190) has the molecular formula C23H18F3N9O4 and a molecular weight of 541.45 g/mol. Its IUPAC name is 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
PubChem CID118961190
Molecular FormulaC23H18F3N9O4
Molecular Weight541.45 g/mol
Exact Mass541.14
IUPAC Name2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCC(C(=O)Nc1cncc(-c2ccc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccon1)c(=O)n2C
InChIInChI=1S/C23H18F3N9O4/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/h3-9,11-12H,10H2,1-2H3,(H,30,31,36)
InChIKeyJYHBGHGDNGBHLR-UHFFFAOYSA-N
XLogP2.00
TPSA155.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The IUPAC name of 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (CID 118961190) is 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.
What is the SMILES notation for 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The canonical SMILES for 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is CC(C(=O)Nc1cncc(-c2ccc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccon1)c(=O)n2C.
What is the InChIKey of 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The InChIKey is JYHBGHGDNGBHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N9O4/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/h3-9,11-12H,10H2,1-2H3,(H,30,31,36).
What are the key properties of 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide has a molecular weight of 541.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 118961190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).