4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide

C27H30N6O4S — CID 66581941

IUPAC4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
SMILESO=c1nc2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3)cc2cn1-c1cccc(OC2CCNC2)c1
InChIInChI=1S/C27H30N6O4S/c34-27-31-26-19(17-33(27)21-2-1-3-22(15-21)37-23-10-13-29-16-23)14-25(30-26)18-4-6-24(7-5-18)38(35,36)32-20-8-11-28-12-9-20/h1-7,14-15,17,20,23,28-29,32H,8-13,16H2,(H,30,31,34)
InChIKeyJUBBCGZKGAGISC-UHFFFAOYSA-N
MW534.64 g/mol
LogP2.15
Rot. Bonds7

About 4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide

4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 66581941) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
PubChem CID66581941
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
SMILESO=c1nc2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3)cc2cn1-c1cccc(OC2CCNC2)c1
InChIInChI=1S/C27H30N6O4S/c34-27-31-26-19(17-33(27)21-2-1-3-22(15-21)37-23-10-13-29-16-23)14-25(30-26)18-4-6-24(7-5-18)38(35,36)32-20-8-11-28-12-9-20/h1-7,14-15,17,20,23,28-29,32H,8-13,16H2,(H,30,31,34)
InChIKeyJUBBCGZKGAGISC-UHFFFAOYSA-N
XLogP2.15
TPSA130.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
CID 70645969
N-[(3S)-pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 10660094
1,3-dimethyl-2-oxo-N-piperidin-4-ylbenzimidazole-5-sulfonamide
CID 119960641
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 66581855
N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685431
4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-methylsulfanylethyl)-N-piperidin-4-ylbenzenesulfonamide
CID 118527533
N-methyl-4-pyrrolidin-3-yloxybenzenesulfonamide
CID 62348367
3,4-dichloro-N-piperidin-4-ylbenzenesulfonamide
CID 28810999
4-[2-oxo-3-[3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
CID 123412223
4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide
CID 70645922
4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide
CID 158650740
3-(3-methylphenoxy)pyrrolidine
CID 18337170

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (CID 66581941) is 4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is O=c1nc2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3)cc2cn1-c1cccc(OC2CCNC2)c1.
What is the InChIKey of 4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is JUBBCGZKGAGISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c34-27-31-26-19(17-33(27)21-2-1-3-22(15-21)37-23-10-13-29-16-23)14-25(30-26)18-4-6-24(7-5-18)38(35,36)32-20-8-11-28-12-9-20/h1-7,14-15,17,20,23,28-29,32H,8-13,16H2,(H,30,31,34).
What are the key properties of 4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 534.64 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-3-(3-pyrrolidin-3-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 66581941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).