(4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine

C20H19Cl2N9S2 — CID 155184982

About (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine

(4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine (PubChem CID 155184982) has the molecular formula C20H19Cl2N9S2 and a molecular weight of 520.48 g/mol. Its IUPAC name is (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine.

Molecular Properties

• Compound Name: (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine
• PubChem CID: 155184982
• Molecular Formula: C20H19Cl2N9S2
• Molecular Weight: 520.48 g/mol
• Exact Mass: 519.06
• IUPAC Name: (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine
• SMILES: Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3sc(Cl)nc3[C@H]4N)n3cnnc23)c1Cl
• InChI: InChI=1S/C20H19Cl2N9S2/c21-13-10(1-4-25-16(13)24)32-12-8-26-19(31-9-27-29-17(12)31)30-5-2-20(3-6-30)7-11-14(15(20)23)28-18(22)33-11/h1,4,8-9,15H,2-3,5-7,23H2,(H2,24,25)/t15-/m1/s1
• InChIKey: AKIVPIMNBIFYPF-OAHLLOKOSA-N
• XLogP: 3.86
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine?

The IUPAC name of (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine (CID 155184982) is (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine.

What is the SMILES notation for (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine?

The canonical SMILES for (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine is Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3sc(Cl)nc3[C@H]4N)n3cnnc23)c1Cl.

What is the InChIKey of (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine?

The InChIKey is AKIVPIMNBIFYPF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19Cl2N9S2/c21-13-10(1-4-25-16(13)24)32-12-8-26-19(31-9-27-29-17(12)31)30-5-2-20(3-6-30)7-11-14(15(20)23)28-18(22)33-11/h1,4,8-9,15H,2-3,5-7,23H2,(H2,24,25)/t15-/m1/s1.

What are the key properties of (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine?

(4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine has a molecular weight of 520.48 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine is sourced from PubChem (CID 155184982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).