N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
C71H81N23O4S5 — CID 157061166
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(CS(C)(=O)=O)CC2)s1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(N)CC2)s1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCCN2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C25H29N7O2S2.C23H26N8O2S2.C23H26N8S/c1-16-30-31-25(35-16)22-13-26-23(19-6-4-5-18(11-19)20-12-27-32(2)14-20)29-24(22)28-21-9-7-17(8-10-21)15-36(3,33)34;1-16-28-29-23(34-16)20-14-25-21(18-5-3-4-17(12-18)19-13-26-30(2)15-19)27-22(20)24-6-7-31-8-10-35(32,33)11-9-31;1-14-29-30-23(32-14)20-12-25-21(28-22(20)27-19-8-6-18(24)7-9-19)16-5-3-4-15(10-16)17-11-26-31(2)13-17/h4-6,11-14,17,21H,7-10,15H2,1-3H3,(H,26,28,29);3-5,12-15H,6-11H2,1-2H3,(H,24,25,27);3-5,10-13,18-19H,6-9,24H2,1-2H3,(H,25,27,28)
InChIKeyABIRNLDXQMAWEG-UHFFFAOYSA-N
MW1480.92 g/mol
LogP10.95
Rot. Bonds19
About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 157061166) has the molecular formula C71H81N23O4S5 and a molecular weight of 1480.92 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine.
Molecular Properties
| Compound Name | N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine |
|---|---|
| PubChem CID | 157061166 |
| Molecular Formula | C71H81N23O4S5 |
| Molecular Weight | 1480.92 g/mol |
| Exact Mass | 1479.54 |
| IUPAC Name | N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine |
| SMILES | Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(CS(C)(=O)=O)CC2)s1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(N)CC2)s1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCCN2CCS(=O)(=O)CC2)s1 |
| InChI | InChI=1S/C25H29N7O2S2.C23H26N8O2S2.C23H26N8S/c1-16-30-31-25(35-16)22-13-26-23(19-6-4-5-18(11-19)20-12-27-32(2)14-20)29-24(22)28-21-9-7-17(8-10-21)15-36(3,33)34;1-16-28-29-23(34-16)20-14-25-21(18-5-3-4-17(12-18)19-13-26-30(2)15-19)27-22(20)24-6-7-31-8-10-35(32,33)11-9-31;1-14-29-30-23(32-14)20-12-25-21(28-22(20)27-19-8-6-18(24)7-9-19)16-5-3-4-15(10-16)17-11-26-31(2)13-17/h4-6,11-14,17,21H,7-10,15H2,1-3H3,(H,26,28,29);3-5,12-15H,6-11H2,1-2H3,(H,24,25,27);3-5,10-13,18-19H,6-9,24H2,1-2H3,(H,25,27,28) |
| InChIKey | ABIRNLDXQMAWEG-UHFFFAOYSA-N |
| XLogP | 10.95 |
| TPSA | 341.77 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 103 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1480.92 |
| LogP ≤ 5 | 10.95 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 157061166) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine is Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(CS(C)(=O)=O)CC2)s1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(N)CC2)s1.Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCCN2CCS(=O)(=O)CC2)s1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is ABIRNLDXQMAWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S2.C23H26N8O2S2.C23H26N8S/c1-16-30-31-25(35-16)22-13-26-23(19-6-4-5-18(11-19)20-12-27-32(2)14-20)29-24(22)28-21-9-7-17(8-10-21)15-36(3,33)34;1-16-28-29-23(34-16)20-14-25-21(18-5-3-4-17(12-18)19-13-26-30(2)15-19)27-22(20)24-6-7-31-8-10-35(32,33)11-9-31;1-14-29-30-23(32-14)20-12-25-21(28-22(20)27-19-8-6-18(24)7-9-19)16-5-3-4-15(10-16)17-11-26-31(2)13-17/h4-6,11-14,17,21H,7-10,15H2,1-3H3,(H,26,28,29);3-5,12-15H,6-11H2,1-2H3,(H,24,25,27);3-5,10-13,18-19H,6-9,24H2,1-2H3,(H,25,27,28).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 1480.92 g/mol, XLogP of 10.95, 19 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine;4-N-[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 157061166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157061166 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.