N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide

C26H38N8O3S — CID 118906852

About N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide

N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide (PubChem CID 118906852) has the molecular formula C26H38N8O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide
• PubChem CID: 118906852
• Molecular Formula: C26H38N8O3S
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.28
• IUPAC Name: N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide
• SMILES: CCCN(CC(C)C)S(=O)(=O)c1ccccc1NCC(=O)N1CC[C@@H](C)[C@H](Nc2ncnc3[nH]ncc23)C1
• InChI: InChI=1S/C26H38N8O3S/c1-5-11-34(15-18(2)3)38(36,37)23-9-7-6-8-21(23)27-14-24(35)33-12-10-19(4)22(16-33)31-25-20-13-30-32-26(20)29-17-28-25/h6-9,13,17-19,22,27H,5,10-12,14-16H2,1-4H3,(H2,28,29,30,31,32)/t19-,22-/m1/s1
• InChIKey: PLGGZMWCHPXQBZ-DENIHFKCSA-N
• XLogP: 3.17
• TPSA: 136.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide?

The IUPAC name of N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide (CID 118906852) is N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide.

What is the SMILES notation for N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide?

The canonical SMILES for N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide is CCCN(CC(C)C)S(=O)(=O)c1ccccc1NCC(=O)N1CC[C@@H](C)[C@H](Nc2ncnc3[nH]ncc23)C1.

What is the InChIKey of N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide?

The InChIKey is PLGGZMWCHPXQBZ-DENIHFKCSA-N. The full InChI is InChI=1S/C26H38N8O3S/c1-5-11-34(15-18(2)3)38(36,37)23-9-7-6-8-21(23)27-14-24(35)33-12-10-19(4)22(16-33)31-25-20-13-30-32-26(20)29-17-28-25/h6-9,13,17-19,22,27H,5,10-12,14-16H2,1-4H3,(H2,28,29,30,31,32)/t19-,22-/m1/s1.

What are the key properties of N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide?

N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide has a molecular weight of 542.71 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-2-[[2-[(3S,4R)-4-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]-2-oxoethyl]amino]-N-propylbenzenesulfonamide is sourced from PubChem (CID 118906852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).