2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide

C22H23F3N10O2 — CID 123367006

IUPAC2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide
SMILESCN1Cc2c(ncn2CC(=O)Nc2ccnc(-c3cnc(N4CCCC4C(F)(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C22H23F3N10O2/c1-32-10-14-19(33(2)21(32)37)29-12-34(14)11-17(36)30-16-5-6-26-18(31-16)13-8-27-20(28-9-13)35-7-3-4-15(35)22(23,24)25/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,26,30,31,36)
InChIKeyFIKXOTTUUCCDLX-UHFFFAOYSA-N
MW516.49 g/mol
LogP2.30
Rot. Bonds5

About 2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide

2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide (PubChem CID 123367006) has the molecular formula C22H23F3N10O2 and a molecular weight of 516.49 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide
PubChem CID123367006
Molecular FormulaC22H23F3N10O2
Molecular Weight516.49 g/mol
Exact Mass516.20
IUPAC Name2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide
SMILESCN1Cc2c(ncn2CC(=O)Nc2ccnc(-c3cnc(N4CCCC4C(F)(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C22H23F3N10O2/c1-32-10-14-19(33(2)21(32)37)29-12-34(14)11-17(36)30-16-5-6-26-18(31-16)13-8-27-20(28-9-13)35-7-3-4-15(35)22(23,24)25/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,26,30,31,36)
InChIKeyFIKXOTTUUCCDLX-UHFFFAOYSA-N
XLogP2.30
TPSA125.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide (CID 123367006) is 2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide is CN1Cc2c(ncn2CC(=O)Nc2ccnc(-c3cnc(N4CCCC4C(F)(F)F)nc3)n2)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?
The InChIKey is FIKXOTTUUCCDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N10O2/c1-32-10-14-19(33(2)21(32)37)29-12-34(14)11-17(36)30-16-5-6-26-18(31-16)13-8-27-20(28-9-13)35-7-3-4-15(35)22(23,24)25/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,26,30,31,36).
What are the key properties of 2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide?
2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide has a molecular weight of 516.49 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2-oxo-6H-purin-7-yl)-N-[2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 123367006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).