7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine

C17H21F3N4O2 — CID 147782328

IUPAC7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFC(F)(F)CCNc1ncc2ccn(C3CCC4(CC3)OCCO4)c2n1
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)6-7-21-15-22-11-12-3-8-24(14(12)23-15)13-1-4-16(5-2-13)25-9-10-26-16/h3,8,11,13H,1-2,4-7,9-10H2,(H,21,22,23)
InChIKeyHIAICWQXBHHXTN-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.65
Rot. Bonds4

About 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine

7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 147782328) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID147782328
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFC(F)(F)CCNc1ncc2ccn(C3CCC4(CC3)OCCO4)c2n1
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)6-7-21-15-22-11-12-3-8-24(14(12)23-15)13-1-4-16(5-2-13)25-9-10-26-16/h3,8,11,13H,1-2,4-7,9-10H2,(H,21,22,23)
InChIKeyHIAICWQXBHHXTN-UHFFFAOYSA-N
XLogP3.65
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 147782328) is 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine is FC(F)(F)CCNc1ncc2ccn(C3CCC4(CC3)OCCO4)c2n1.
What is the InChIKey of 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is HIAICWQXBHHXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c18-17(19,20)6-7-21-15-22-11-12-3-8-24(14(12)23-15)13-1-4-16(5-2-13)25-9-10-26-16/h3,8,11,13H,1-2,4-7,9-10H2,(H,21,22,23).
What are the key properties of 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 370.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 147782328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).