About N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide (PubChem CID 76903476) has the molecular formula C24H24ClN5O3S2
and a molecular weight of 530.08 g/mol. Its IUPAC name is N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide.
Molecular Properties
| Compound Name | N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide |
|---|
| PubChem CID | 76903476 |
|---|
| Molecular Formula | C24H24ClN5O3S2 |
|---|
| Molecular Weight | 530.08 g/mol |
|---|
| Exact Mass | 529.10 |
|---|
| IUPAC Name | N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide |
|---|
| SMILES | CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1 |
|---|
| InChI | InChI=1S/C24H24ClN5O3S2/c1-24(2,31)14-8-9-27-18(11-14)16-5-3-4-13-10-19(34-22(13)16)21(30-35(32,33)15-6-7-15)20-17(25)12-28-23(26)29-20/h3-5,8-12,15,21,30-31H,6-7H2,1-2H3,(H2,26,28,29)/t21-/m0/s1 |
|---|
| InChIKey | IPVRCFZXAYJSOI-NRFANRHFSA-N |
|---|
| XLogP | 4.39 |
|---|
| TPSA | 131.09 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 530.08 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide 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-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide (CID 76903476) is N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide is CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1.
What is the InChIKey of N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The InChIKey is IPVRCFZXAYJSOI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24ClN5O3S2/c1-24(2,31)14-8-9-27-18(11-14)16-5-3-4-13-10-19(34-22(13)16)21(30-35(32,33)15-6-7-15)20-17(25)12-28-23(26)29-20/h3-5,8-12,15,21,30-31H,6-7H2,1-2H3,(H2,26,28,29)/t21-/m0/s1.
What are the key properties of N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide has a molecular weight of 530.08 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 76903476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).