7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

C25H35N7O4S — CID 171598575

About 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 171598575) has the molecular formula C25H35N7O4S and a molecular weight of 529.67 g/mol. Its IUPAC name is 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

• Compound Name: 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• PubChem CID: 171598575
• Molecular Formula: C25H35N7O4S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.25
• IUPAC Name: 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• SMILES: CC(C)n1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N([C@@H]3CCC[C@@H](O)C3)C(=O)C43CC3)CC2)cn1
• InChI: InChI=1S/C25H35N7O4S/c1-16(2)31-15-20(13-27-31)37(35,36)30-10-6-17(7-11-30)28-24-26-14-21-22(29-24)32(23(34)25(21)8-9-25)18-4-3-5-19(33)12-18/h13-19,33H,3-12H2,1-2H3,(H,26,28,29)/t18-,19-/m1/s1
• InChIKey: FUVWGAKZNNBCPB-RTBURBONSA-N
• XLogP: 2.20
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The IUPAC name of 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 171598575) is 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

What is the SMILES notation for 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The canonical SMILES for 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is CC(C)n1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N([C@@H]3CCC[C@@H](O)C3)C(=O)C43CC3)CC2)cn1.

What is the InChIKey of 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The InChIKey is FUVWGAKZNNBCPB-RTBURBONSA-N. The full InChI is InChI=1S/C25H35N7O4S/c1-16(2)31-15-20(13-27-31)37(35,36)30-10-6-17(7-11-30)28-24-26-14-21-22(29-24)32(23(34)25(21)8-9-25)18-4-3-5-19(33)12-18/h13-19,33H,3-12H2,1-2H3,(H,26,28,29)/t18-,19-/m1/s1.

What are the key properties of 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 529.67 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[(1R,3R)-3-hydroxycyclohexyl]-2'-[[1-(1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 171598575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).