7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

C31H39N5O4S — CID 170953923

About 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 170953923) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

• Compound Name: 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• PubChem CID: 170953923
• Molecular Formula: C31H39N5O4S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.27
• IUPAC Name: 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• SMILES: C=C(C)N1CCC2(CC1)CC(S(=O)(=O)c1ccc(Nc3ncc4c(n3)N(C3CCC[C@@H](O)C3)C(=O)C43CC3)cc1)C2
• InChI: InChI=1S/C31H39N5O4S/c1-20(2)35-14-12-30(13-15-35)17-25(18-30)41(39,40)24-8-6-21(7-9-24)33-29-32-19-26-27(34-29)36(28(38)31(26)10-11-31)22-4-3-5-23(37)16-22/h6-9,19,22-23,25,37H,1,3-5,10-18H2,2H3,(H,32,33,34)/t22?,23-/m1/s1
• InChIKey: OFBSBADXFAUPRH-OZAIVSQSSA-N
• XLogP: 4.45
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The IUPAC name of 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 170953923) is 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

What is the SMILES notation for 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The canonical SMILES for 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is C=C(C)N1CCC2(CC1)CC(S(=O)(=O)c1ccc(Nc3ncc4c(n3)N(C3CCC[C@@H](O)C3)C(=O)C43CC3)cc1)C2.

What is the InChIKey of 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The InChIKey is OFBSBADXFAUPRH-OZAIVSQSSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-20(2)35-14-12-30(13-15-35)17-25(18-30)41(39,40)24-8-6-21(7-9-24)33-29-32-19-26-27(34-29)36(28(38)31(26)10-11-31)22-4-3-5-23(37)16-22/h6-9,19,22-23,25,37H,1,3-5,10-18H2,2H3,(H,32,33,34)/t22?,23-/m1/s1.

What are the key properties of 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 577.75 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[(3R)-3-hydroxycyclohexyl]-2'-[4-[(7-prop-1-en-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 170953923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).