(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

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 CID: 171726042
• Molecular Formula: C₂₀H₂₂Cl₂N₆O
• Molecular Weight: 433.34 g/mol
• Exact Mass: 432.12
• 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
• SMILES: C[C@@H]1OCC2(CCN(c3cnc4c(cnn4-c4cccc(Cl)c4Cl)n3)CC2)[C@@H]1N
• InChI: 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
• InChIKey: XGENHGHQRTZTBU-KPZWWZAWSA-N
• XLogP: 3.45
• TPSA: 82.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.34
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).

Sources

• PubChem CID 171726042 — identifiers, structure, computed properties (public domain)

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