4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide

C21H25N5O4S — CID 155181374

IUPAC4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@]2(C)O)C(=O)C32CC2)cc1
InChIInChI=1S/C21H25N5O4S/c1-20(28)9-3-4-16(20)26-17-15(21(10-11-21)18(26)27)12-23-19(25-17)24-13-5-7-14(8-6-13)31(29,30)22-2/h5-8,12,16,22,28H,3-4,9-11H2,1-2H3,(H,23,24,25)/t16-,20+/m1/s1
InChIKeyXJYUSNWXKXUGGH-UZLBHIALSA-N
MW443.53 g/mol
LogP1.81
Rot. Bonds5

About 4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide

4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 155181374) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide
PubChem CID155181374
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@]2(C)O)C(=O)C32CC2)cc1
InChIInChI=1S/C21H25N5O4S/c1-20(28)9-3-4-16(20)26-17-15(21(10-11-21)18(26)27)12-23-19(25-17)24-13-5-7-14(8-6-13)31(29,30)22-2/h5-8,12,16,22,28H,3-4,9-11H2,1-2H3,(H,23,24,25)/t16-,20+/m1/s1
InChIKeyXJYUSNWXKXUGGH-UZLBHIALSA-N
XLogP1.81
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 164581667
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
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-(methylamino)-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 170698152
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'-[(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
6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 164581734
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 164581736
4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
CID 162477947
7'-cyclopentyl-2'-[2-methyl-4-(4-methylcyclohexyl)sulfonylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170952776
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-piperazin-1-ylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 170777669
4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 171990681
8-cyclopentyl-6,6-dimethyl-2-(4-methylsulfonylanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232987

Frequently Asked Questions

What is the IUPAC name of 4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 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) is 4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@]2(C)O)C(=O)C32CC2)cc1.
What is the InChIKey of 4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is XJYUSNWXKXUGGH-UZLBHIALSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-20(28)9-3-4-16(20)26-17-15(21(10-11-21)18(26)27)12-23-19(25-17)24-13-5-7-14(8-6-13)31(29,30)22-2/h5-8,12,16,22,28H,3-4,9-11H2,1-2H3,(H,23,24,25)/t16-,20+/m1/s1.
What are the key properties of 4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide?
4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 155181374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).