6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide

C19H24F3N7O2 — CID 90158611

IUPAC6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(F)(F)F)nc2c(NC3CCN(C(=O)C4CCC4)C3)ncnc21
InChIInChI=1S/C19H24F3N7O2/c1-2-29-15-13(27-16(29)17(30)23-9-19(20,21)22)14(24-10-25-15)26-12-6-7-28(8-12)18(31)11-4-3-5-11/h10-12H,2-9H2,1H3,(H,23,30)(H,24,25,26)
InChIKeyPSAUDVOTVCGJOH-UHFFFAOYSA-N
MW439.44 g/mol
LogP1.95
Rot. Bonds6

About 6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide

6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide (PubChem CID 90158611) has the molecular formula C19H24F3N7O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide.

Molecular Properties

Compound Name6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
PubChem CID90158611
Molecular FormulaC19H24F3N7O2
Molecular Weight439.44 g/mol
Exact Mass439.19
IUPAC Name6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(F)(F)F)nc2c(NC3CCN(C(=O)C4CCC4)C3)ncnc21
InChIInChI=1S/C19H24F3N7O2/c1-2-29-15-13(27-16(29)17(30)23-9-19(20,21)22)14(24-10-25-15)26-12-6-7-28(8-12)18(31)11-4-3-5-11/h10-12H,2-9H2,1H3,(H,23,30)(H,24,25,26)
InChIKeyPSAUDVOTVCGJOH-UHFFFAOYSA-N
XLogP1.95
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The IUPAC name of 6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide (CID 90158611) is 6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide.
What is the SMILES notation for 6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The canonical SMILES for 6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide is CCn1c(C(=O)NCC(F)(F)F)nc2c(NC3CCN(C(=O)C4CCC4)C3)ncnc21.
What is the InChIKey of 6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The InChIKey is PSAUDVOTVCGJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O2/c1-2-29-15-13(27-16(29)17(30)23-9-19(20,21)22)14(24-10-25-15)26-12-6-7-28(8-12)18(31)11-4-3-5-11/h10-12H,2-9H2,1H3,(H,23,30)(H,24,25,26).
What are the key properties of 6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide has a molecular weight of 439.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide is sourced from PubChem (CID 90158611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).