(3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C25H26ClN9OS — CID 171782725

About (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 171782725) has the molecular formula C25H26ClN9OS and a molecular weight of 536.07 g/mol. Its IUPAC name is (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 171782725
• Molecular Formula: C25H26ClN9OS
• Molecular Weight: 536.07 g/mol
• Exact Mass: 535.17
• IUPAC Name: (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(C#Cc5ccn(C)n5)c4Cl)c4nncn34)CC2)[C@@H]1N
• InChI: InChI=1S/C25H26ClN9OS/c1-16-22(27)25(14-36-16)7-11-34(12-8-25)24-29-13-20(23-31-30-15-35(23)24)37-19-5-9-28-18(21(19)26)4-3-17-6-10-33(2)32-17/h5-6,9-10,13,15-16,22H,7-8,11-12,14,27H2,1-2H3/t16-,22+/m0/s1
• InChIKey: FCMVRQMTWQVARZ-KSFYIVLOSA-N
• XLogP: 2.79
• TPSA: 112.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.07
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 171782725) is (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(C#Cc5ccn(C)n5)c4Cl)c4nncn34)CC2)[C@@H]1N.

What is the InChIKey of (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is FCMVRQMTWQVARZ-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H26ClN9OS/c1-16-22(27)25(14-36-16)7-11-34(12-8-25)24-29-13-20(23-31-30-15-35(23)24)37-19-5-9-28-18(21(19)26)4-3-17-6-10-33(2)32-17/h5-6,9-10,13,15-16,22H,7-8,11-12,14,27H2,1-2H3/t16-,22+/m0/s1.

What are the key properties of (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

(3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 536.07 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 171782725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).