2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

C24H20F3N9O4 — CID 118961208

IUPAC2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3cccc(-c4cnc(C(F)(F)F)nc4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H20F3N9O4/c1-12-7-15(33-40-12)10-35-21(38)18-19(34(3)23(35)39)30-11-36(18)13(2)20(37)32-17-6-4-5-16(31-17)14-8-28-22(29-9-14)24(25,26)27/h4-9,11,13H,10H2,1-3H3,(H,31,32,37)
InChIKeyRQYJNYUPQSRKEX-UHFFFAOYSA-N
MW555.48 g/mol
LogP2.31
Rot. Bonds6

About 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide

2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 118961208) has the molecular formula C24H20F3N9O4 and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID118961208
Molecular FormulaC24H20F3N9O4
Molecular Weight555.48 g/mol
Exact Mass555.16
IUPAC Name2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3cccc(-c4cnc(C(F)(F)F)nc4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H20F3N9O4/c1-12-7-15(33-40-12)10-35-21(38)18-19(34(3)23(35)39)30-11-36(18)13(2)20(37)32-17-6-4-5-16(31-17)14-8-28-22(29-9-14)24(25,26)27/h4-9,11,13H,10H2,1-3H3,(H,31,32,37)
InChIKeyRQYJNYUPQSRKEX-UHFFFAOYSA-N
XLogP2.31
TPSA155.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 52.31
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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 118961208) is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3cccc(-c4cnc(C(F)(F)F)nc4)n3)n(C)c2=O)no1.
What is the InChIKey of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is RQYJNYUPQSRKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N9O4/c1-12-7-15(33-40-12)10-35-21(38)18-19(34(3)23(35)39)30-11-36(18)13(2)20(37)32-17-6-4-5-16(31-17)14-8-28-22(29-9-14)24(25,26)27/h4-9,11,13H,10H2,1-3H3,(H,31,32,37).
What are the key properties of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide?
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 555.48 g/mol, XLogP of 2.31, 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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 118961208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).