2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide

C22H16F3N9O3S — CID 118960990

IUPAC2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1csc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C22H16F3N9O3S/c1-32-17-16(19(36)34(21(32)37)8-13-4-2-3-5-26-13)33(11-29-17)9-15(35)30-14-10-38-18(31-14)12-6-27-20(28-7-12)22(23,24)25/h2-7,10-11H,8-9H2,1H3,(H,30,35)
InChIKeyPVBIJCUQCJVLAL-UHFFFAOYSA-N
MW543.49 g/mol
LogP1.91
Rot. Bonds6

About 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide

2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide (PubChem CID 118960990) has the molecular formula C22H16F3N9O3S and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide
PubChem CID118960990
Molecular FormulaC22H16F3N9O3S
Molecular Weight543.49 g/mol
Exact Mass543.10
IUPAC Name2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1csc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C22H16F3N9O3S/c1-32-17-16(19(36)34(21(32)37)8-13-4-2-3-5-26-13)33(11-29-17)9-15(35)30-14-10-38-18(31-14)12-6-27-20(28-7-12)22(23,24)25/h2-7,10-11H,8-9H2,1H3,(H,30,35)
InChIKeyPVBIJCUQCJVLAL-UHFFFAOYSA-N
XLogP1.91
TPSA142.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide (CID 118960990) is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide is Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1csc(-c2cnc(C(F)(F)F)nc2)n1.
What is the InChIKey of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is PVBIJCUQCJVLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N9O3S/c1-32-17-16(19(36)34(21(32)37)8-13-4-2-3-5-26-13)33(11-29-17)9-15(35)30-14-10-38-18(31-14)12-6-27-20(28-7-12)22(23,24)25/h2-7,10-11H,8-9H2,1H3,(H,30,35).
What are the key properties of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 543.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 118960990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).