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

C32H43N5O4S — CID 171598897

IUPAC7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESCC(C)N1CCC2(CC1)CC(S(=O)(=O)c1ccc(Nc3ncc4c(n3)N(C3CCC[C@@](C)(O)C3)C(=O)C43CC3)cc1)C2
InChIInChI=1S/C32H43N5O4S/c1-21(2)36-15-13-31(14-16-36)18-25(19-31)42(40,41)24-8-6-22(7-9-24)34-29-33-20-26-27(35-29)37(28(38)32(26)11-12-32)23-5-4-10-30(3,39)17-23/h6-9,20-21,23,25,39H,4-5,10-19H2,1-3H3,(H,33,34,35)/t23?,30-/m1/s1
InChIKeyBMEYBZIUPLRBRI-JSTCWRMYSA-N
MW593.79 g/mol
LogP4.72
Rot. Bonds6

About 7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-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-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 171598897) has the molecular formula C32H43N5O4S and a molecular weight of 593.79 g/mol. Its IUPAC name is 7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-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 Name7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
PubChem CID171598897
Molecular FormulaC32H43N5O4S
Molecular Weight593.79 g/mol
Exact Mass593.30
IUPAC Name7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESCC(C)N1CCC2(CC1)CC(S(=O)(=O)c1ccc(Nc3ncc4c(n3)N(C3CCC[C@@](C)(O)C3)C(=O)C43CC3)cc1)C2
InChIInChI=1S/C32H43N5O4S/c1-21(2)36-15-13-31(14-16-36)18-25(19-31)42(40,41)24-8-6-22(7-9-24)34-29-33-20-26-27(35-29)37(28(38)32(26)11-12-32)23-5-4-10-30(3,39)17-23/h6-9,20-21,23,25,39H,4-5,10-19H2,1-3H3,(H,33,34,35)/t23?,30-/m1/s1
InChIKeyBMEYBZIUPLRBRI-JSTCWRMYSA-N
XLogP4.72
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.79
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one with MolForge

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Related Compounds

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
4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide
CID 155181374
4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 170953682
7'-cyclopentyl-2'-[2-methyl-4-(4-methylcyclohexyl)sulfonylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170952776
7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one
CID 171598972
8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598812
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 170953303
7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 154684474
7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
CID 58015854
3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol
CID 170951643
8-cyclopentyl-6,6-dimethyl-2-(4-methylsulfonylanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232987
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 164581736

Frequently Asked Questions

What is the IUPAC name of 7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-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-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 171598897) is 7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-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-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-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-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is CC(C)N1CCC2(CC1)CC(S(=O)(=O)c1ccc(Nc3ncc4c(n3)N(C3CCC[C@@](C)(O)C3)C(=O)C43CC3)cc1)C2.
What is the InChIKey of 7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-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 BMEYBZIUPLRBRI-JSTCWRMYSA-N. The full InChI is InChI=1S/C32H43N5O4S/c1-21(2)36-15-13-31(14-16-36)18-25(19-31)42(40,41)24-8-6-22(7-9-24)34-29-33-20-26-27(35-29)37(28(38)32(26)11-12-32)23-5-4-10-30(3,39)17-23/h6-9,20-21,23,25,39H,4-5,10-19H2,1-3H3,(H,33,34,35)/t23?,30-/m1/s1.
What are the key properties of 7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-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-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-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 593.79 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[(3R)-3-hydroxy-3-methylcyclohexyl]-2'-[4-[(7-propan-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 171598897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).