1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol

C28H39ClN8O3S — CID 76747281

About 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol

1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol (PubChem CID 76747281) has the molecular formula C28H39ClN8O3S and a molecular weight of 603.19 g/mol. Its IUPAC name is 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol
• PubChem CID: 76747281
• Molecular Formula: C28H39ClN8O3S
• Molecular Weight: 603.19 g/mol
• Exact Mass: 602.26
• IUPAC Name: 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol
• SMILES: Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(S(=O)(=O)CCCN5CCC(O)C5)CC4)cc3C)ncc2Cl)n[nH]1
• InChI: InChI=1S/C28H39ClN8O3S/c1-18-14-25(31-28-30-16-24(29)27(33-28)32-26-15-20(3)34-35-26)19(2)13-23(18)21-5-10-37(11-6-21)41(39,40)12-4-8-36-9-7-22(38)17-36/h13-16,21-22,38H,4-12,17H2,1-3H3,(H3,30,31,32,33,34,35)
• InChIKey: ZGEKVTVMWDNORH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 139.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.19
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol?

The IUPAC name of 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol (CID 76747281) is 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol?

The canonical SMILES for 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(S(=O)(=O)CCCN5CCC(O)C5)CC4)cc3C)ncc2Cl)n[nH]1.

What is the InChIKey of 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol?

The InChIKey is ZGEKVTVMWDNORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN8O3S/c1-18-14-25(31-28-30-16-24(29)27(33-28)32-26-15-20(3)34-35-26)19(2)13-23(18)21-5-10-37(11-6-21)41(39,40)12-4-8-36-9-7-22(38)17-36/h13-16,21-22,38H,4-12,17H2,1-3H3,(H3,30,31,32,33,34,35).

What are the key properties of 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol?

1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol has a molecular weight of 603.19 g/mol, XLogP of 4.23, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol is sourced from PubChem (CID 76747281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).