(3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C21H24N8O2 — CID 134473769

IUPAC(3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(Oc5ccnc6[nH]ccc56)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C21H24N8O2/c1-12-17(22)21(11-30-12)4-8-29(9-5-21)15-10-25-16-19(26-15)27-28-20(16)31-14-3-7-24-18-13(14)2-6-23-18/h2-3,6-7,10,12,17H,4-5,8-9,11,22H2,1H3,(H,23,24)(H,26,27,28)/t12-,17+/m0/s1
InChIKeyJGRDKRBWCWWHKH-YVEFUNNKSA-N
MW420.48 g/mol
LogP2.35
Rot. Bonds3

About (3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 134473769) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID134473769
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name(3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(Oc5ccnc6[nH]ccc56)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C21H24N8O2/c1-12-17(22)21(11-30-12)4-8-29(9-5-21)15-10-25-16-19(26-15)27-28-20(16)31-14-3-7-24-18-13(14)2-6-23-18/h2-3,6-7,10,12,17H,4-5,8-9,11,22H2,1H3,(H,23,24)(H,26,27,28)/t12-,17+/m0/s1
InChIKeyJGRDKRBWCWWHKH-YVEFUNNKSA-N
XLogP2.35
TPSA130.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 134473769) is (3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc4c(Oc5ccnc6[nH]ccc56)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is JGRDKRBWCWWHKH-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H24N8O2/c1-12-17(22)21(11-30-12)4-8-29(9-5-21)15-10-25-16-19(26-15)27-28-20(16)31-14-3-7-24-18-13(14)2-6-23-18/h2-3,6-7,10,12,17H,4-5,8-9,11,22H2,1H3,(H,23,24)(H,26,27,28)/t12-,17+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 420.48 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 134473769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).