(2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol

C18H28F3N7O3S — CID 171802385

IUPAC(2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol
SMILESCCn1cnc2c(N[C@H]3CCN(S(=O)(=O)CC(F)(F)F)C3)nc(N[C@@H](CO)C(C)C)nc21
InChIInChI=1S/C18H28F3N7O3S/c1-4-27-10-22-14-15(25-17(26-16(14)27)24-13(8-29)11(2)3)23-12-5-6-28(7-12)32(30,31)9-18(19,20)21/h10-13,29H,4-9H2,1-3H3,(H2,23,24,25,26)/t12-,13-/m0/s1
InChIKeyXCDFVPPHWPDPAS-STQMWFEESA-N
MW479.53 g/mol
LogP1.65
Rot. Bonds9

About (2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 171802385) has the molecular formula C18H28F3N7O3S and a molecular weight of 479.53 g/mol. Its IUPAC name is (2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID171802385
Molecular FormulaC18H28F3N7O3S
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name(2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol
SMILESCCn1cnc2c(N[C@H]3CCN(S(=O)(=O)CC(F)(F)F)C3)nc(N[C@@H](CO)C(C)C)nc21
InChIInChI=1S/C18H28F3N7O3S/c1-4-27-10-22-14-15(25-17(26-16(14)27)24-13(8-29)11(2)3)23-12-5-6-28(7-12)32(30,31)9-18(19,20)21/h10-13,29H,4-9H2,1-3H3,(H2,23,24,25,26)/t12-,13-/m0/s1
InChIKeyXCDFVPPHWPDPAS-STQMWFEESA-N
XLogP1.65
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol (CID 171802385) is (2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol is CCn1cnc2c(N[C@H]3CCN(S(=O)(=O)CC(F)(F)F)C3)nc(N[C@@H](CO)C(C)C)nc21.
What is the InChIKey of (2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is XCDFVPPHWPDPAS-STQMWFEESA-N. The full InChI is InChI=1S/C18H28F3N7O3S/c1-4-27-10-22-14-15(25-17(26-16(14)27)24-13(8-29)11(2)3)23-12-5-6-28(7-12)32(30,31)9-18(19,20)21/h10-13,29H,4-9H2,1-3H3,(H2,23,24,25,26)/t12-,13-/m0/s1.
What are the key properties of (2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 479.53 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[9-ethyl-6-[[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]amino]purin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 171802385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).