(3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C20H22Cl2N6O — CID 171726042

IUPAC(3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(cnn4-c4cccc(Cl)c4Cl)n3)CC2)[C@@H]1N
InChIInChI=1S/C20H22Cl2N6O/c1-12-18(23)20(11-29-12)5-7-27(8-6-20)16-10-24-19-14(26-16)9-25-28(19)15-4-2-3-13(21)17(15)22/h2-4,9-10,12,18H,5-8,11,23H2,1H3/t12-,18+/m0/s1
InChIKeyXGENHGHQRTZTBU-KPZWWZAWSA-N
MW433.34 g/mol
LogP3.45
Rot. Bonds2

About (3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 171726042) has the molecular formula C20H22Cl2N6O and a molecular weight of 433.34 g/mol. Its IUPAC name is (3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID171726042
Molecular FormulaC20H22Cl2N6O
Molecular Weight433.34 g/mol
Exact Mass432.12
IUPAC Name(3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(cnn4-c4cccc(Cl)c4Cl)n3)CC2)[C@@H]1N
InChIInChI=1S/C20H22Cl2N6O/c1-12-18(23)20(11-29-12)5-7-27(8-6-20)16-10-24-19-14(26-16)9-25-28(19)15-4-2-3-13(21)17(15)22/h2-4,9-10,12,18H,5-8,11,23H2,1H3/t12-,18+/m0/s1
InChIKeyXGENHGHQRTZTBU-KPZWWZAWSA-N
XLogP3.45
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Related Compounds

(3S,4S)-8-[1-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 171726055
1-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-4-methylpiperidin-4-amine
CID 167304888
7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione
CID 171473451
(3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146485685
(3S,4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155537362
(3R)-4-[1-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]morpholin-3-amine
CID 167304764
2-[[1-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]amino]ethanol
CID 167304886
8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743800
6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 162369004
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 157300798
(3S,4S)-8-[6-(3,4-dihydro-2H-quinolin-1-yl)pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146485570
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-5-methoxy-2-methylpyrimidin-4-one
CID 155184139

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 171726042) is (3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc4c(cnn4-c4cccc(Cl)c4Cl)n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is XGENHGHQRTZTBU-KPZWWZAWSA-N. The full InChI is InChI=1S/C20H22Cl2N6O/c1-12-18(23)20(11-29-12)5-7-27(8-6-20)16-10-24-19-14(26-16)9-25-28(19)15-4-2-3-13(21)17(15)22/h2-4,9-10,12,18H,5-8,11,23H2,1H3/t12-,18+/m0/s1.
What are the key properties of (3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 433.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 171726042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).