2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol

C26H41N7O4S — CID 161397638

About 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol

2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol (PubChem CID 161397638) has the molecular formula C26H41N7O4S and a molecular weight of 547.73 g/mol. Its IUPAC name is 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol
• PubChem CID: 161397638
• Molecular Formula: C26H41N7O4S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.29
• IUPAC Name: 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol
• SMILES: Cc1cnc(NC2CCN(S(=O)(=O)CCCN3CCOCC34CC4)CC2)nc1-c1cnn(CC(C)(C)O)c1
• InChI: InChI=1S/C26H41N7O4S/c1-20-15-27-24(30-23(20)21-16-28-32(17-21)18-25(2,3)34)29-22-5-10-33(11-6-22)38(35,36)14-4-9-31-12-13-37-19-26(31)7-8-26/h15-17,22,34H,4-14,18-19H2,1-3H3,(H,27,29,30)
• InChIKey: VTUUQFGOQPCIKN-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 125.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol?

The IUPAC name of 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol (CID 161397638) is 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol?

The canonical SMILES for 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol is Cc1cnc(NC2CCN(S(=O)(=O)CCCN3CCOCC34CC4)CC2)nc1-c1cnn(CC(C)(C)O)c1.

What is the InChIKey of 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol?

The InChIKey is VTUUQFGOQPCIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N7O4S/c1-20-15-27-24(30-23(20)21-16-28-32(17-21)18-25(2,3)34)29-22-5-10-33(11-6-22)38(35,36)14-4-9-31-12-13-37-19-26(31)7-8-26/h15-17,22,34H,4-14,18-19H2,1-3H3,(H,27,29,30).

What are the key properties of 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol?

2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol has a molecular weight of 547.73 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 161397638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).