N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C20H21N7O2 — CID 168772917

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESc1nc2ccc(-c3c[nH]c4nc(NC5CCC6(CC5)OCCO6)ncc34)cn2n1
InChIInChI=1S/C20H21N7O2/c1-2-17-23-12-24-27(17)11-13(1)15-9-21-18-16(15)10-22-19(26-18)25-14-3-5-20(6-4-14)28-7-8-29-20/h1-2,9-12,14H,3-8H2,(H2,21,22,25,26)
InChIKeyLJQGZUUEKFIHQL-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.77
Rot. Bonds3

About N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168772917) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168772917
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESc1nc2ccc(-c3c[nH]c4nc(NC5CCC6(CC5)OCCO6)ncc34)cn2n1
InChIInChI=1S/C20H21N7O2/c1-2-17-23-12-24-27(17)11-13(1)15-9-21-18-16(15)10-22-19(26-18)25-14-3-5-20(6-4-14)28-7-8-29-20/h1-2,9-12,14H,3-8H2,(H2,21,22,25,26)
InChIKeyLJQGZUUEKFIHQL-UHFFFAOYSA-N
XLogP2.77
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168772917) is N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is c1nc2ccc(-c3c[nH]c4nc(NC5CCC6(CC5)OCCO6)ncc34)cn2n1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is LJQGZUUEKFIHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-2-17-23-12-24-27(17)11-13(1)15-9-21-18-16(15)10-22-19(26-18)25-14-3-5-20(6-4-14)28-7-8-29-20/h1-2,9-12,14H,3-8H2,(H2,21,22,25,26).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 391.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168772917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).