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

C21H25N5O3S — CID 155409796

IUPACN-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@H]2CCC[C@@H]2C)C(=O)C32CC2)cc1
InChIInChI=1S/C21H25N5O3S/c1-13-4-3-5-17(13)26-18-16(21(10-11-21)19(26)27)12-23-20(25-18)24-14-6-8-15(9-7-14)30(28,29)22-2/h6-9,12-13,17,22H,3-5,10-11H2,1-2H3,(H,23,24,25)/t13-,17-/m0/s1
InChIKeyHYCASJGOJJSHLV-GUYCJALGSA-N
MW427.53 g/mol
LogP2.70
Rot. Bonds5

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

N-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide (PubChem CID 155409796) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide
PubChem CID155409796
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@H]2CCC[C@@H]2C)C(=O)C32CC2)cc1
InChIInChI=1S/C21H25N5O3S/c1-13-4-3-5-17(13)26-18-16(21(10-11-21)19(26)27)12-23-20(25-18)24-14-6-8-15(9-7-14)30(28,29)22-2/h6-9,12-13,17,22H,3-5,10-11H2,1-2H3,(H,23,24,25)/t13-,17-/m0/s1
InChIKeyHYCASJGOJJSHLV-GUYCJALGSA-N
XLogP2.70
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide (CID 155409796) is N-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@H]2CCC[C@@H]2C)C(=O)C32CC2)cc1.
What is the InChIKey of N-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide?
The InChIKey is HYCASJGOJJSHLV-GUYCJALGSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-13-4-3-5-17(13)26-18-16(21(10-11-21)19(26)27)12-23-20(25-18)24-14-6-8-15(9-7-14)30(28,29)22-2/h6-9,12-13,17,22H,3-5,10-11H2,1-2H3,(H,23,24,25)/t13-,17-/m0/s1.
What are the key properties of N-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide?
N-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[7'-[(1S,2S)-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]benzenesulfonamide is sourced from PubChem (CID 155409796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).