2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine

C14H15ClFN3O2 — CID 178081152

IUPAC2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine
SMILESFC1CC2(CCC1n1ccc3cnc(Cl)nc31)OCCO2
InChIInChI=1S/C14H15ClFN3O2/c15-13-17-8-9-2-4-19(12(9)18-13)11-1-3-14(7-10(11)16)20-5-6-21-14/h2,4,8,10-11H,1,3,5-7H2
InChIKeyKIAPQWXWCDHDFW-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.89
Rot. Bonds1

About 2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine

2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 178081152) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID178081152
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Name2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine
SMILESFC1CC2(CCC1n1ccc3cnc(Cl)nc31)OCCO2
InChIInChI=1S/C14H15ClFN3O2/c15-13-17-8-9-2-4-19(12(9)18-13)11-1-3-14(7-10(11)16)20-5-6-21-14/h2,4,8,10-11H,1,3,5-7H2
InChIKeyKIAPQWXWCDHDFW-UHFFFAOYSA-N
XLogP2.89
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine (CID 178081152) is 2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine is FC1CC2(CCC1n1ccc3cnc(Cl)nc31)OCCO2.
What is the InChIKey of 2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is KIAPQWXWCDHDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c15-13-17-8-9-2-4-19(12(9)18-13)11-1-3-14(7-10(11)16)20-5-6-21-14/h2,4,8,10-11H,1,3,5-7H2.
What are the key properties of 2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine?
2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 311.74 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(7-fluoro-1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 178081152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).