About N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118238304) has the molecular formula C22H31ClN6OS2
and a molecular weight of 495.12 g/mol. Its IUPAC name is N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
Molecular Properties
| Compound Name | N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide |
|---|
| PubChem CID | 118238304 |
|---|
| Molecular Formula | C22H31ClN6OS2 |
|---|
| Molecular Weight | 495.12 g/mol |
|---|
| Exact Mass | 494.17 |
|---|
| IUPAC Name | N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide |
|---|
| SMILES | CC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3ccncc3Cl)c(N)n1)CC2 |
|---|
| InChI | InChI=1S/C22H31ClN6OS2/c1-21(2,3)32(30)28-17-5-4-7-22(17)8-11-29(12-9-22)18-14-26-20(19(24)27-18)31-16-6-10-25-13-15(16)23/h6,10,13-14,17,28H,4-5,7-9,11-12H2,1-3H3,(H2,24,27)/t17-,32?/m1/s1 |
|---|
| InChIKey | MVKZZLVEGGQHFC-QLFDOMQSSA-N |
|---|
| XLogP | 4.45 |
|---|
| TPSA | 97.03 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 495.12 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 118238304) is N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3ccncc3Cl)c(N)n1)CC2.
What is the InChIKey of N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is MVKZZLVEGGQHFC-QLFDOMQSSA-N. The full InChI is InChI=1S/C22H31ClN6OS2/c1-21(2,3)32(30)28-17-5-4-7-22(17)8-11-29(12-9-22)18-14-26-20(19(24)27-18)31-16-6-10-25-13-15(16)23/h6,10,13-14,17,28H,4-5,7-9,11-12H2,1-3H3,(H2,24,27)/t17-,32?/m1/s1.
What are the key properties of N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 495.12 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-8-[6-amino-5-[(3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118238304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).