N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide

C24H18N6O4S — CID 67219175

IUPACN-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide
SMILESNc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(Oc5ccncc5)cc4)c3)c12
InChIInChI=1S/C24H18N6O4S/c25-23-21-20(13-27-24(21)29-14-28-23)22(31)15-2-1-3-16(12-15)30-35(32,33)19-6-4-17(5-7-19)34-18-8-10-26-11-9-18/h1-14,30H,(H3,25,27,28,29)
InChIKeyXELVNFLUSPJILO-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.76
Rot. Bonds7

About N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide

N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide (PubChem CID 67219175) has the molecular formula C24H18N6O4S and a molecular weight of 486.51 g/mol. Its IUPAC name is N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide
PubChem CID67219175
Molecular FormulaC24H18N6O4S
Molecular Weight486.51 g/mol
Exact Mass486.11
IUPAC NameN-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide
SMILESNc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(Oc5ccncc5)cc4)c3)c12
InChIInChI=1S/C24H18N6O4S/c25-23-21-20(13-27-24(21)29-14-28-23)22(31)15-2-1-3-16(12-15)30-35(32,33)19-6-4-17(5-7-19)34-18-8-10-26-11-9-18/h1-14,30H,(H3,25,27,28,29)
InChIKeyXELVNFLUSPJILO-UHFFFAOYSA-N
XLogP3.76
TPSA152.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-2-yloxybenzenesulfonamide
CID 67220128
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenoxybenzenesulfonamide
CID 67219545
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide
CID 67219532
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
CID 67219455
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 67219500
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,3-dichlorophenyl)urea
CID 67219930
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 67219449
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide
CID 67219893
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 67219689
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethenylbenzenesulfonamide
CID 67219149
3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
CID 1116085

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide (CID 67219175) is N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide is Nc1ncnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccc(Oc5ccncc5)cc4)c3)c12.
What is the InChIKey of N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide?
The InChIKey is XELVNFLUSPJILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O4S/c25-23-21-20(13-27-24(21)29-14-28-23)22(31)15-2-1-3-16(12-15)30-35(32,33)19-6-4-17(5-7-19)34-18-8-10-26-11-9-18/h1-14,30H,(H3,25,27,28,29).
What are the key properties of N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide?
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide has a molecular weight of 486.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-pyridin-4-yloxybenzenesulfonamide is sourced from PubChem (CID 67219175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).