(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C20H25ClN8OS — CID 135257086

About (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 135257086) has the molecular formula C20H25ClN8OS and a molecular weight of 461.00 g/mol. Its IUPAC name is (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 135257086
• Molecular Formula: C20H25ClN8OS
• Molecular Weight: 461.00 g/mol
• Exact Mass: 460.16
• IUPAC Name: (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c2nncn2c1Sc1ccnc(N)c1Cl
• InChI: InChI=1S/C20H25ClN8OS/c1-11-19(31-13-3-6-24-16(23)14(13)21)29-10-25-27-18(29)17(26-11)28-7-4-20(5-8-28)9-30-12(2)15(20)22/h3,6,10,12,15H,4-5,7-9,22H2,1-2H3,(H2,23,24)/t12-,15+/m0/s1
• InChIKey: CCMDYDFANNMYRR-SWLSCSKDSA-N
• XLogP: 2.55
• TPSA: 120.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.00
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 135257086) is (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c2nncn2c1Sc1ccnc(N)c1Cl.

What is the InChIKey of (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is CCMDYDFANNMYRR-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H25ClN8OS/c1-11-19(31-13-3-6-24-16(23)14(13)21)29-10-25-27-18(29)17(26-11)28-7-4-20(5-8-28)9-30-12(2)15(20)22/h3,6,10,12,15H,4-5,7-9,22H2,1-2H3,(H2,23,24)/t12-,15+/m0/s1.

What are the key properties of (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 461.00 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 135257086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).