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

C18H22F3N7O2 — CID 90158306

IUPAC6-[[1-(cyclopropanecarbonyl)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)C4CC4)C3)ncnc21
InChIInChI=1S/C18H22F3N7O2/c1-2-28-14-12(26-15(28)16(29)22-8-18(19,20)21)13(23-9-24-14)25-11-5-6-27(7-11)17(30)10-3-4-10/h9-11H,2-8H2,1H3,(H,22,29)(H,23,24,25)
InChIKeyYFPRRPPFXZYANG-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.56
Rot. Bonds6

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

6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide (PubChem CID 90158306) has the molecular formula C18H22F3N7O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide.

Molecular Properties

Compound Name6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
PubChem CID90158306
Molecular FormulaC18H22F3N7O2
Molecular Weight425.42 g/mol
Exact Mass425.18
IUPAC Name6-[[1-(cyclopropanecarbonyl)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)C4CC4)C3)ncnc21
InChIInChI=1S/C18H22F3N7O2/c1-2-28-14-12(26-15(28)16(29)22-8-18(19,20)21)13(23-9-24-14)25-11-5-6-27(7-11)17(30)10-3-4-10/h9-11H,2-8H2,1H3,(H,22,29)(H,23,24,25)
InChIKeyYFPRRPPFXZYANG-UHFFFAOYSA-N
XLogP1.56
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The IUPAC name of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide (CID 90158306) is 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide.
What is the SMILES notation for 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The canonical SMILES for 6-[[1-(cyclopropanecarbonyl)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)C4CC4)C3)ncnc21.
What is the InChIKey of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
The InChIKey is YFPRRPPFXZYANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O2/c1-2-28-14-12(26-15(28)16(29)22-8-18(19,20)21)13(23-9-24-14)25-11-5-6-27(7-11)17(30)10-3-4-10/h9-11H,2-8H2,1H3,(H,22,29)(H,23,24,25).
What are the key properties of 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide?
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide has a molecular weight of 425.42 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-9-ethyl-N-(2,2,2-trifluoroethyl)purine-8-carboxamide is sourced from PubChem (CID 90158306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).