[5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine
C100H113Cl10N25O2S — CID 164970424
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine
SMILESCc1cc(N2CCC(C)(N)CC2)n2ccnc2c1-c1cccc(Cl)c1Cl.Cc1cc(N2CCC(C)(N)CC2)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1cc(N2CCC(C)(N)CC2)n2ncnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC(C)(N)CC2)n2ccnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)C(N)C(C)O[C@H]3N)n2c(CO)cnc2c1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C23H28Cl2N6O2S.C20H22Cl2N4.3C19H21Cl2N5/c1-12-18(34-16-5-3-4-15(24)17(16)25)20-28-10-14(11-32)31(20)22(29-12)30-8-6-23(7-9-30)19(26)13(2)33-21(23)27;1-13-12-16(25-9-6-20(2,23)7-10-25)26-11-8-24-19(26)17(13)14-4-3-5-15(21)18(14)22;1-12-15(13-4-3-5-14(20)16(13)21)17-23-8-11-26(17)18(24-12)25-9-6-19(2,22)7-10-25;1-12-10-15(25-8-6-19(2,22)7-9-25)26-11-23-24-18(26)16(12)13-4-3-5-14(20)17(13)21;1-12-10-15(25-8-6-19(2,22)7-9-25)26-18(23-11-24-26)16(12)13-4-3-5-14(20)17(13)21/h3-5,10,13,19,21,32H,6-9,11,26-27H2,1-2H3;3-5,8,11-12H,6-7,9-10,23H2,1-2H3;3-5,8,11H,6-7,9-10,22H2,1-2H3;2*3-5,10-11H,6-9,22H2,1-2H3/t13?,19?,21-;;;;/m1..../s1
InChIKeyDAXDAIFKHXZZKW-BXKMHPJVSA-N
MW2083.77 g/mol
LogP21.53
Rot. Bonds12
About [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine
[5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine (PubChem CID 164970424) has the molecular formula C100H113Cl10N25O2S and a molecular weight of 2083.77 g/mol. Its IUPAC name is [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine.
Molecular Properties
| Compound Name | [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine |
|---|---|
| PubChem CID | 164970424 |
| Molecular Formula | C100H113Cl10N25O2S |
| Molecular Weight | 2083.77 g/mol |
| Exact Mass | 2077.61 |
| IUPAC Name | [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine |
| SMILES | Cc1cc(N2CCC(C)(N)CC2)n2ccnc2c1-c1cccc(Cl)c1Cl.Cc1cc(N2CCC(C)(N)CC2)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1cc(N2CCC(C)(N)CC2)n2ncnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC(C)(N)CC2)n2ccnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)C(N)C(C)O[C@H]3N)n2c(CO)cnc2c1Sc1cccc(Cl)c1Cl |
| InChI | InChI=1S/C23H28Cl2N6O2S.C20H22Cl2N4.3C19H21Cl2N5/c1-12-18(34-16-5-3-4-15(24)17(16)25)20-28-10-14(11-32)31(20)22(29-12)30-8-6-23(7-9-30)19(26)13(2)33-21(23)27;1-13-12-16(25-9-6-20(2,23)7-10-25)26-11-8-24-19(26)17(13)14-4-3-5-15(21)18(14)22;1-12-15(13-4-3-5-14(20)16(13)21)17-23-8-11-26(17)18(24-12)25-9-6-19(2,22)7-10-25;1-12-10-15(25-8-6-19(2,22)7-9-25)26-11-23-24-18(26)16(12)13-4-3-5-14(20)17(13)21;1-12-10-15(25-8-6-19(2,22)7-9-25)26-18(23-11-24-26)16(12)13-4-3-5-14(20)17(13)21/h3-5,10,13,19,21,32H,6-9,11,26-27H2,1-2H3;3-5,8,11-12H,6-7,9-10,23H2,1-2H3;3-5,8,11H,6-7,9-10,22H2,1-2H3;2*3-5,10-11H,6-9,22H2,1-2H3/t13?,19?,21-;;;;/m1..../s1 |
| InChIKey | DAXDAIFKHXZZKW-BXKMHPJVSA-N |
| XLogP | 21.53 |
| TPSA | 339.84 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 138 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2083.77 |
| LogP ≤ 5 | 21.53 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine?
The IUPAC name of [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine (CID 164970424) is [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine is Cc1cc(N2CCC(C)(N)CC2)n2ccnc2c1-c1cccc(Cl)c1Cl.Cc1cc(N2CCC(C)(N)CC2)n2cnnc2c1-c1cccc(Cl)c1Cl.Cc1cc(N2CCC(C)(N)CC2)n2ncnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC(C)(N)CC2)n2ccnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CC2)C(N)C(C)O[C@H]3N)n2c(CO)cnc2c1Sc1cccc(Cl)c1Cl.
What is the InChIKey of [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine?
The InChIKey is DAXDAIFKHXZZKW-BXKMHPJVSA-N. The full InChI is InChI=1S/C23H28Cl2N6O2S.C20H22Cl2N4.3C19H21Cl2N5/c1-12-18(34-16-5-3-4-15(24)17(16)25)20-28-10-14(11-32)31(20)22(29-12)30-8-6-23(7-9-30)19(26)13(2)33-21(23)27;1-13-12-16(25-9-6-20(2,23)7-10-25)26-11-8-24-19(26)17(13)14-4-3-5-15(21)18(14)22;1-12-15(13-4-3-5-14(20)16(13)21)17-23-8-11-26(17)18(24-12)25-9-6-19(2,22)7-10-25;1-12-10-15(25-8-6-19(2,22)7-9-25)26-11-23-24-18(26)16(12)13-4-3-5-14(20)17(13)21;1-12-10-15(25-8-6-19(2,22)7-9-25)26-18(23-11-24-26)16(12)13-4-3-5-14(20)17(13)21/h3-5,10,13,19,21,32H,6-9,11,26-27H2,1-2H3;3-5,8,11-12H,6-7,9-10,23H2,1-2H3;3-5,8,11H,6-7,9-10,22H2,1-2H3;2*3-5,10-11H,6-9,22H2,1-2H3/t13?,19?,21-;;;;/m1..../s1.
What are the key properties of [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine?
[5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine has a molecular weight of 2083.77 g/mol, XLogP of 21.53, 12 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R)-1,4-diamino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-8-(2,3-dichlorophenyl)sulfanyl-7-methylimidazo[1,2-c]pyrimidin-3-yl]methanol;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-methylpiperidin-4-amine;1-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 164970424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164970424 — identifiers, structure, computed properties (public domain)
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