4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide

C24H23N7O3S — CID 164551726

IUPAC4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C24H23N7O3S/c1-30(2)35(33,34)18-10-8-16(9-11-18)21-19(20-22(27-21)28-24(25)29-23(20)32)17-12-26-31(14-17)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H4,25,27,28,29,32)
InChIKeyBPCWOBJCOZRGKQ-UHFFFAOYSA-N
MW489.56 g/mol
LogP2.66
Rot. Bonds6

About 4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide

4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 164551726) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID164551726
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C24H23N7O3S/c1-30(2)35(33,34)18-10-8-16(9-11-18)21-19(20-22(27-21)28-24(25)29-23(20)32)17-12-26-31(14-17)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H4,25,27,28,29,32)
InChIKeyBPCWOBJCOZRGKQ-UHFFFAOYSA-N
XLogP2.66
TPSA142.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide (CID 164551726) is 4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of 4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BPCWOBJCOZRGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-30(2)35(33,34)18-10-8-16(9-11-18)21-19(20-22(27-21)28-24(25)29-23(20)32)17-12-26-31(14-17)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H4,25,27,28,29,32).
What are the key properties of 4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 489.56 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 164551726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).