[(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C13H18F3N5O3 — CID 137381056

IUPAC[(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Oc1nc(N)c(N)c(N2CC[C@H](OC(=O)C(F)(F)F)C2)n1
InChIInChI=1S/C13H18F3N5O3/c1-6(2)23-12-19-9(18)8(17)10(20-12)21-4-3-7(5-21)24-11(22)13(14,15)16/h6-7H,3-5,17H2,1-2H3,(H2,18,19,20)/t7-/m0/s1
InChIKeyIASPLPLDUFZZHP-ZETCQYMHSA-N
MW349.31 g/mol
LogP1.11
Rot. Bonds4

About [(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 137381056) has the molecular formula C13H18F3N5O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is [(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID137381056
Molecular FormulaC13H18F3N5O3
Molecular Weight349.31 g/mol
Exact Mass349.14
IUPAC Name[(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Oc1nc(N)c(N)c(N2CC[C@H](OC(=O)C(F)(F)F)C2)n1
InChIInChI=1S/C13H18F3N5O3/c1-6(2)23-12-19-9(18)8(17)10(20-12)21-4-3-7(5-21)24-11(22)13(14,15)16/h6-7H,3-5,17H2,1-2H3,(H2,18,19,20)/t7-/m0/s1
InChIKeyIASPLPLDUFZZHP-ZETCQYMHSA-N
XLogP1.11
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 137381056) is [(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is CC(C)Oc1nc(N)c(N)c(N2CC[C@H](OC(=O)C(F)(F)F)C2)n1.
What is the InChIKey of [(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is IASPLPLDUFZZHP-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H18F3N5O3/c1-6(2)23-12-19-9(18)8(17)10(20-12)21-4-3-7(5-21)24-11(22)13(14,15)16/h6-7H,3-5,17H2,1-2H3,(H2,18,19,20)/t7-/m0/s1.
What are the key properties of [(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 349.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(5,6-diamino-2-propan-2-yloxypyrimidin-4-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137381056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).