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

C14H16ClN3O2 — CID 147432522

IUPAC2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine
SMILESClc1ncc2ccn(C3CCC4(CC3)OCCO4)c2n1
InChIInChI=1S/C14H16ClN3O2/c15-13-16-9-10-3-6-18(12(10)17-13)11-1-4-14(5-2-11)19-7-8-20-14/h3,6,9,11H,1-2,4-5,7-8H2
InChIKeyDUPYFIWEFAKOCA-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.94
Rot. Bonds1

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

2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 147432522) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID147432522
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine
SMILESClc1ncc2ccn(C3CCC4(CC3)OCCO4)c2n1
InChIInChI=1S/C14H16ClN3O2/c15-13-16-9-10-3-6-18(12(10)17-13)11-1-4-14(5-2-11)19-7-8-20-14/h3,6,9,11H,1-2,4-5,7-8H2
InChIKeyDUPYFIWEFAKOCA-UHFFFAOYSA-N
XLogP2.94
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine (CID 147432522) is 2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine is Clc1ncc2ccn(C3CCC4(CC3)OCCO4)c2n1.
What is the InChIKey of 2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is DUPYFIWEFAKOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c15-13-16-9-10-3-6-18(12(10)17-13)11-1-4-14(5-2-11)19-7-8-20-14/h3,6,9,11H,1-2,4-5,7-8H2.
What are the key properties of 2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine?
2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 293.75 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 147432522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).