2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide

C21H19F3N10O3 — CID 118471689

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccnc(-c3cnc(N4CC(C(F)(F)F)C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C21H19F3N10O3/c1-31-17-15(18(36)32(2)20(31)37)34(10-28-17)9-14(35)29-13-3-4-25-16(30-13)11-5-26-19(27-6-11)33-7-12(8-33)21(22,23)24/h3-6,10,12H,7-9H2,1-2H3,(H,25,29,30,35)
InChIKeyYZNFEDDDYHGIBC-UHFFFAOYSA-N
MW516.44 g/mol
LogP0.32
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide (PubChem CID 118471689) has the molecular formula C21H19F3N10O3 and a molecular weight of 516.44 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide
PubChem CID118471689
Molecular FormulaC21H19F3N10O3
Molecular Weight516.44 g/mol
Exact Mass516.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccnc(-c3cnc(N4CC(C(F)(F)F)C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C21H19F3N10O3/c1-31-17-15(18(36)32(2)20(31)37)34(10-28-17)9-14(35)29-13-3-4-25-16(30-13)11-5-26-19(27-6-11)33-7-12(8-33)21(22,23)24/h3-6,10,12H,7-9H2,1-2H3,(H,25,29,30,35)
InChIKeyYZNFEDDDYHGIBC-UHFFFAOYSA-N
XLogP0.32
TPSA145.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide (CID 118471689) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccnc(-c3cnc(N4CC(C(F)(F)F)C4)nc3)n2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?
The InChIKey is YZNFEDDDYHGIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N10O3/c1-31-17-15(18(36)32(2)20(31)37)34(10-28-17)9-14(35)29-13-3-4-25-16(30-13)11-5-26-19(27-6-11)33-7-12(8-33)21(22,23)24/h3-6,10,12H,7-9H2,1-2H3,(H,25,29,30,35).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide has a molecular weight of 516.44 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 118471689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).