(4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3R,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C98H115Cl7N36O2S5 — CID 158466491

About (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3R,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3R,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 158466491) has the molecular formula C98H115Cl7N36O2S5 and a molecular weight of 2237.75 g/mol. Its IUPAC name is (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3R,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3R,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 158466491
• Molecular Formula: C98H115Cl7N36O2S5
• Molecular Weight: 2237.75 g/mol
• Exact Mass: 2232.64
• IUPAC Name: (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3R,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: C[C@H]1OCC2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)c4ncnn34)CC2)[C@@H]1N.Cc1nccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n3ncnc23)c1Cl.Cc1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)c1Cl.Nc1cc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)c(Cl)c(Cl)n1.Nc1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)c1Cl
• InChI: InChI=1S/C20H22Cl2N6OS.C20H24ClN7OS.C20H24ClN7S.C19H22Cl2N8S.C19H23ClN8S/c1-12-17(23)20(10-29-12)5-7-27(8-6-20)19-24-9-15(18-25-11-26-28(18)19)30-14-4-2-3-13(21)16(14)22;1-12-16(21)14(3-6-23-12)30-15-9-24-19(28-18(15)25-11-26-28)27-7-4-20(5-8-27)10-29-13(2)17(20)22;1-13-17(21)14(4-8-23-13)29-15-11-24-19(28-18(15)25-12-26-28)27-9-6-20(7-10-27)5-2-3-16(20)22;20-15-11(8-14(23)27-16(15)21)30-12-9-24-18(29-17(12)25-10-26-29)28-6-4-19(5-7-28)3-1-2-13(19)22;20-15-12(3-7-23-16(15)22)29-13-10-24-18(28-17(13)25-11-26-28)27-8-5-19(6-9-27)4-1-2-14(19)21/h2-4,9,11-12,17H,5-8,10,23H2,1H3;3,6,9,11,13,17H,4-5,7-8,10,22H2,1-2H3;4,8,11-12,16H,2-3,5-7,9-10,22H2,1H3;8-10,13H,1-7,22H2,(H2,23,27);3,7,10-11,14H,1-2,4-6,8-9,21H2,(H2,22,23)/t12-,17-;13-,17+;16-;13-;14-/m10111/s1
• InChIKey: HFUVRHOPNVQDLC-NAYOFHPLSA-N
• XLogP: 17.27
• TPSA: 483.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 15
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2237.75
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3R,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 158466491) is (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3R,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

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

The canonical SMILES for (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3R,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@H]1OCC2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)c4ncnn34)CC2)[C@@H]1N.Cc1nccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n3ncnc23)c1Cl.Cc1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)c1Cl.Nc1cc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)c(Cl)c(Cl)n1.Nc1nccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)c1Cl.

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

The InChIKey is HFUVRHOPNVQDLC-NAYOFHPLSA-N. The full InChI is InChI=1S/C20H22Cl2N6OS.C20H24ClN7OS.C20H24ClN7S.C19H22Cl2N8S.C19H23ClN8S/c1-12-17(23)20(10-29-12)5-7-27(8-6-20)19-24-9-15(18-25-11-26-28(18)19)30-14-4-2-3-13(21)16(14)22;1-12-16(21)14(3-6-23-12)30-15-9-24-19(28-18(15)25-11-26-28)27-7-4-20(5-8-27)10-29-13(2)17(20)22;1-13-17(21)14(4-8-23-13)29-15-11-24-19(28-18(15)25-12-26-28)27-9-6-20(7-10-27)5-2-3-16(20)22;20-15-11(8-14(23)27-16(15)21)30-12-9-24-18(29-17(12)25-10-26-29)28-6-4-19(5-7-28)3-1-2-13(19)22;20-15-12(3-7-23-16(15)22)29-13-10-24-18(28-17(13)25-11-26-28)27-8-5-19(6-9-27)4-1-2-14(19)21/h2-4,9,11-12,17H,5-8,10,23H2,1H3;3,6,9,11,13,17H,4-5,7-8,10,22H2,1-2H3;4,8,11-12,16H,2-3,5-7,9-10,22H2,1H3;8-10,13H,1-7,22H2,(H2,23,27);3,7,10-11,14H,1-2,4-6,8-9,21H2,(H2,22,23)/t12-,17-;13-,17+;16-;13-;14-/m10111/s1.

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

(4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3R,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 2237.75 g/mol, XLogP of 17.27, 15 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3R,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 158466491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).