5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide

C84H92Cl8N28O10S2 — CID 165016582

About 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide

5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide (PubChem CID 165016582) has the molecular formula C84H92Cl8N28O10S2 and a molecular weight of 2001.60 g/mol. Its IUPAC name is 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide.

Molecular Properties

• Compound Name: 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide
• PubChem CID: 165016582
• Molecular Formula: C84H92Cl8N28O10S2
• Molecular Weight: 2001.60 g/mol
• Exact Mass: 1996.45
• IUPAC Name: 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide
• SMILES: CC1OCC2(CCN(c3nc(C#N)c(-c4cccc(Cl)c4Cl)c4ncnn34)CC2)C1N.CC1OCC2(CCN(c3nc(C#N)c(-c4cccc(Cl)c4Cl)c4nnc(CO)n34)CC2)C1N.CC1OCC2(CCN(c3nc(S(N)(=O)=O)c(-c4cccc(Cl)c4Cl)c4ncnn34)CC2)C1N.CC1OCC2(CCN(c3nc(S(N)(=O)=O)c(-c4cccc(Cl)c4Cl)c4nnc(CO)n34)CC2)C1N
• InChI: InChI=1S/C22H23Cl2N7O2.C21H25Cl2N7O4S.C21H21Cl2N7O.C20H23Cl2N7O3S/c1-12-19(26)22(11-33-12)5-7-30(8-6-22)21-27-15(9-25)17(13-3-2-4-14(23)18(13)24)20-29-28-16(10-32)31(20)21;1-11-17(24)21(10-34-11)5-7-29(8-6-21)20-26-19(35(25,32)33)15(12-3-2-4-13(22)16(12)23)18-28-27-14(9-31)30(18)20;1-12-18(25)21(10-31-12)5-7-29(8-6-21)20-28-15(9-24)16(19-26-11-27-30(19)20)13-3-2-4-14(22)17(13)23;1-11-16(23)20(9-32-11)5-7-28(8-6-20)19-27-18(33(24,30)31)14(17-25-10-26-29(17)19)12-3-2-4-13(21)15(12)22/h2-4,12,19,32H,5-8,10-11,26H2,1H3;2-4,11,17,31H,5-10,24H2,1H3,(H2,25,32,33);2-4,11-12,18H,5-8,10,25H2,1H3;2-4,10-11,16H,5-9,23H2,1H3,(H2,24,30,31)
• InChIKey: KNCCLHUWQYVWDZ-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 534.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 12
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2001.60
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide?

The IUPAC name of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide (CID 165016582) is 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide.

What is the SMILES notation for 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide?

The canonical SMILES for 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide is CC1OCC2(CCN(c3nc(C#N)c(-c4cccc(Cl)c4Cl)c4ncnn34)CC2)C1N.CC1OCC2(CCN(c3nc(C#N)c(-c4cccc(Cl)c4Cl)c4nnc(CO)n34)CC2)C1N.CC1OCC2(CCN(c3nc(S(N)(=O)=O)c(-c4cccc(Cl)c4Cl)c4ncnn34)CC2)C1N.CC1OCC2(CCN(c3nc(S(N)(=O)=O)c(-c4cccc(Cl)c4Cl)c4nnc(CO)n34)CC2)C1N.

What is the InChIKey of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide?

The InChIKey is KNCCLHUWQYVWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N7O2.C21H25Cl2N7O4S.C21H21Cl2N7O.C20H23Cl2N7O3S/c1-12-19(26)22(11-33-12)5-7-30(8-6-22)21-27-15(9-25)17(13-3-2-4-14(23)18(13)24)20-29-28-16(10-32)31(20)21;1-11-17(24)21(10-34-11)5-7-29(8-6-21)20-26-19(35(25,32)33)15(12-3-2-4-13(22)16(12)23)18-28-27-14(9-31)30(18)20;1-12-18(25)21(10-31-12)5-7-29(8-6-21)20-28-15(9-24)16(19-26-11-27-30(19)20)13-3-2-4-14(22)17(13)23;1-11-16(23)20(9-32-11)5-7-28(8-6-20)19-27-18(33(24,30)31)14(17-25-10-26-29(17)19)12-3-2-4-13(21)15(12)22/h2-4,12,19,32H,5-8,10-11,26H2,1H3;2-4,11,17,31H,5-10,24H2,1H3,(H2,25,32,33);2-4,11-12,18H,5-8,10,25H2,1H3;2-4,10-11,16H,5-9,23H2,1H3,(H2,24,30,31).

What are the key properties of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide?

5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide has a molecular weight of 2001.60 g/mol, XLogP of 9.75, 12 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-sulfonamide;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-carbonitrile;5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-7-sulfonamide is sourced from PubChem (CID 165016582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).