[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid

C20H17N5O4S — CID 67085950

IUPAC[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid
SMILESNc1ncnc2c1c(N(Cc1ccccc1)C(=O)O)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N5O4S/c21-18-17-16(24(20(26)27)11-14-7-3-1-4-8-14)12-25(19(17)23-13-22-18)30(28,29)15-9-5-2-6-10-15/h1-10,12-13H,11H2,(H,26,27)(H2,21,22,23)
InChIKeyBXUQHNPOXHLAAO-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.94
Rot. Bonds5

About [4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid

[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid (PubChem CID 67085950) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is [4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid
PubChem CID67085950
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid
SMILESNc1ncnc2c1c(N(Cc1ccccc1)C(=O)O)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N5O4S/c21-18-17-16(24(20(26)27)11-14-7-3-1-4-8-14)12-25(19(17)23-13-22-18)30(28,29)15-9-5-2-6-10-15/h1-10,12-13H,11H2,(H,26,27)(H2,21,22,23)
InChIKeyBXUQHNPOXHLAAO-UHFFFAOYSA-N
XLogP2.94
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate
CID 67086469
7-(benzenesulfonyl)-5-(5-cyclopropyl-1,2-oxazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 139331228
(4-aminophenyl)-benzylcarbamic acid
CID 69046621
benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866758
1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 67331780
2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one
CID 174632691
1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine-4,5-diamine
CID 144507194
4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 67330242
1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 24801532
benzyl-(2-fluorophenyl)carbamic acid
CID 67213416
N-[4-[1-(benzenesulfonyl)indol-3-yl]-1,3-thiazol-2-yl]-N-benzylacetamide
CID 71694887
1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine
CID 67156341

Frequently Asked Questions

What is the IUPAC name of [4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid?
The IUPAC name of [4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid (CID 67085950) is [4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid.
What is the SMILES notation for [4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid?
The canonical SMILES for [4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid is Nc1ncnc2c1c(N(Cc1ccccc1)C(=O)O)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid?
The InChIKey is BXUQHNPOXHLAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c21-18-17-16(24(20(26)27)11-14-7-3-1-4-8-14)12-25(19(17)23-13-22-18)30(28,29)15-9-5-2-6-10-15/h1-10,12-13H,11H2,(H,26,27)(H2,21,22,23).
What are the key properties of [4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid?
[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid has a molecular weight of 423.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid is sourced from PubChem (CID 67085950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).