7'-(2-chloro-5-fluorophenyl)-2'-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

C24H25ClFN7O3S — CID 155060931

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

7'-(2-chloro-5-fluorophenyl)-2'-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 155060931) has the molecular formula C24H25ClFN7O3S and a molecular weight of 546.03 g/mol. Its IUPAC name is 7'-(2-chloro-5-fluorophenyl)-2'-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

• Compound Name: 7'-(2-chloro-5-fluorophenyl)-2'-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• PubChem CID: 155060931
• Molecular Formula: C24H25ClFN7O3S
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.14
• IUPAC Name: 7'-(2-chloro-5-fluorophenyl)-2'-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• SMILES: CCn1cnc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N(c3cc(F)ccc3Cl)C(=O)C43CC3)CC2)c1
• InChI: InChI=1S/C24H25ClFN7O3S/c1-2-31-13-20(28-14-31)37(35,36)32-9-5-16(6-10-32)29-23-27-12-17-21(30-23)33(22(34)24(17)7-8-24)19-11-15(26)3-4-18(19)25/h3-4,11-14,16H,2,5-10H2,1H3,(H,27,29,30)
• InChIKey: NDUHGTAXPREDGL-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7'-(2-chloro-5-fluorophenyl)-2'-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 155060931) is 7'-(2-chloro-5-fluorophenyl)-2'-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

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

The canonical SMILES for 7'-(2-chloro-5-fluorophenyl)-2'-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is CCn1cnc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N(c3cc(F)ccc3Cl)C(=O)C43CC3)CC2)c1.

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

The InChIKey is NDUHGTAXPREDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O3S/c1-2-31-13-20(28-14-31)37(35,36)32-9-5-16(6-10-32)29-23-27-12-17-21(30-23)33(22(34)24(17)7-8-24)19-11-15(26)3-4-18(19)25/h3-4,11-14,16H,2,5-10H2,1H3,(H,27,29,30).

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

7'-(2-chloro-5-fluorophenyl)-2'-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 546.03 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-(2-chloro-5-fluorophenyl)-2'-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 155060931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).