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

C23H31N7O4S2 — CID 170951619

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

7'-[(3R)-3-hydroxycyclohexyl]-2'-[[1-(1-methylsulfanylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 170951619) has the molecular formula C23H31N7O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 7'-[(3R)-3-hydroxycyclohexyl]-2'-[[1-(1-methylsulfanylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

• Compound Name: 7'-[(3R)-3-hydroxycyclohexyl]-2'-[[1-(1-methylsulfanylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• PubChem CID: 170951619
• Molecular Formula: C23H31N7O4S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.19
• IUPAC Name: 7'-[(3R)-3-hydroxycyclohexyl]-2'-[[1-(1-methylsulfanylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• SMILES: CSn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N(C3CCC[C@@H](O)C3)C(=O)C43CC3)CC2)cn1
• InChI: InChI=1S/C23H31N7O4S2/c1-35-29-14-18(12-25-29)36(33,34)28-9-5-15(6-10-28)26-22-24-13-19-20(27-22)30(21(32)23(19)7-8-23)16-3-2-4-17(31)11-16/h12-17,31H,2-11H2,1H3,(H,24,26,27)/t16?,17-/m1/s1
• InChIKey: ABQGAKWWRREEOU-ZYMOGRSISA-N
• XLogP: 1.75
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7'-[(3R)-3-hydroxycyclohexyl]-2'-[[1-(1-methylsulfanylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 170951619) is 7'-[(3R)-3-hydroxycyclohexyl]-2'-[[1-(1-methylsulfanylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

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

The canonical SMILES for 7'-[(3R)-3-hydroxycyclohexyl]-2'-[[1-(1-methylsulfanylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is CSn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N(C3CCC[C@@H](O)C3)C(=O)C43CC3)CC2)cn1.

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

The InChIKey is ABQGAKWWRREEOU-ZYMOGRSISA-N. The full InChI is InChI=1S/C23H31N7O4S2/c1-35-29-14-18(12-25-29)36(33,34)28-9-5-15(6-10-28)26-22-24-13-19-20(27-22)30(21(32)23(19)7-8-23)16-3-2-4-17(31)11-16/h12-17,31H,2-11H2,1H3,(H,24,26,27)/t16?,17-/m1/s1.

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

7'-[(3R)-3-hydroxycyclohexyl]-2'-[[1-(1-methylsulfanylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 533.68 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[(3R)-3-hydroxycyclohexyl]-2'-[[1-(1-methylsulfanylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 170951619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).