2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide

C22H17F3N8O4 — CID 162615373

IUPAC2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide
SMILESC=C(C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC(C)=O)c(=O)n2C
InChIInChI=1S/C22H17F3N8O4/c1-11(34)9-32-19(36)16-17(31(3)21(32)37)28-10-33(16)12(2)18(35)30-15-6-4-5-14(29-15)13-7-26-20(27-8-13)22(23,24)25/h4-8,10H,2,9H2,1,3H3,(H,29,30,35)
InChIKeyCHAXCFOCIOANKD-UHFFFAOYSA-N
MW514.42 g/mol
LogP1.47
Rot. Bonds6

About 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide

2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide (PubChem CID 162615373) has the molecular formula C22H17F3N8O4 and a molecular weight of 514.42 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide
PubChem CID162615373
Molecular FormulaC22H17F3N8O4
Molecular Weight514.42 g/mol
Exact Mass514.13
IUPAC Name2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide
SMILESC=C(C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC(C)=O)c(=O)n2C
InChIInChI=1S/C22H17F3N8O4/c1-11(34)9-32-19(36)16-17(31(3)21(32)37)28-10-33(16)12(2)18(35)30-15-6-4-5-14(29-15)13-7-26-20(27-8-13)22(23,24)25/h4-8,10H,2,9H2,1,3H3,(H,29,30,35)
InChIKeyCHAXCFOCIOANKD-UHFFFAOYSA-N
XLogP1.47
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide (CID 162615373) is 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide is C=C(C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)n(CC(C)=O)c(=O)n2C.
What is the InChIKey of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide?
The InChIKey is CHAXCFOCIOANKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O4/c1-11(34)9-32-19(36)16-17(31(3)21(32)37)28-10-33(16)12(2)18(35)30-15-6-4-5-14(29-15)13-7-26-20(27-8-13)22(23,24)25/h4-8,10H,2,9H2,1,3H3,(H,29,30,35).
What are the key properties of 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide?
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide has a molecular weight of 514.42 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 162615373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).