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

C24H20F3N9O4 — CID 118961022

IUPAC2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3cncc(-c4cncc(C(F)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H20F3N9O4/c1-12-4-16(33-40-12)10-35-22(38)19-20(34(3)23(35)39)30-11-36(19)13(2)21(37)32-18-9-29-8-17(31-18)14-5-15(7-28-6-14)24(25,26)27/h4-9,11,13H,10H2,1-3H3,(H,31,32,37)
InChIKeyKRBDFQDQWIUJAV-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-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide

2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (PubChem CID 118961022) 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-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
PubChem CID118961022
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-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3cncc(-c4cncc(C(F)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C24H20F3N9O4/c1-12-4-16(33-40-12)10-35-22(38)19-20(34(3)23(35)39)30-11-36(19)13(2)21(37)32-18-9-29-8-17(31-18)14-5-15(7-28-6-14)24(25,26)27/h4-9,11,13H,10H2,1-3H3,(H,31,32,37)
InChIKeyKRBDFQDQWIUJAV-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-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The IUPAC name of 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (CID 118961022) is 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]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-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The canonical SMILES for 2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3cncc(-c4cncc(C(F)(F)F)c4)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-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The InChIKey is KRBDFQDQWIUJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N9O4/c1-12-4-16(33-40-12)10-35-22(38)19-20(34(3)23(35)39)30-11-36(19)13(2)21(37)32-18-9-29-8-17(31-18)14-5-15(7-28-6-14)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-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]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-[5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 118961022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).