3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide

C18H22N6O2S — CID 25155134

IUPAC3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC1CCN(c2nc(Nc3cccc(S(N)(=O)=O)c3)nc3[nH]ccc23)CC1
InChIInChI=1S/C18H22N6O2S/c1-12-6-9-24(10-7-12)17-15-5-8-20-16(15)22-18(23-17)21-13-3-2-4-14(11-13)27(19,25)26/h2-5,8,11-12H,6-7,9-10H2,1H3,(H2,19,25,26)(H2,20,21,22,23)
InChIKeyUBHZTZIZRHZZJQ-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.59
Rot. Bonds4

About 3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25155134) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25155134
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC1CCN(c2nc(Nc3cccc(S(N)(=O)=O)c3)nc3[nH]ccc23)CC1
InChIInChI=1S/C18H22N6O2S/c1-12-6-9-24(10-7-12)17-15-5-8-20-16(15)22-18(23-17)21-13-3-2-4-14(11-13)27(19,25)26/h2-5,8,11-12H,6-7,9-10H2,1H3,(H2,19,25,26)(H2,20,21,22,23)
InChIKeyUBHZTZIZRHZZJQ-UHFFFAOYSA-N
XLogP2.59
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide (CID 25155134) is 3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide is CC1CCN(c2nc(Nc3cccc(S(N)(=O)=O)c3)nc3[nH]ccc23)CC1.
What is the InChIKey of 3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UBHZTZIZRHZZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-12-6-9-24(10-7-12)17-15-5-8-20-16(15)22-18(23-17)21-13-3-2-4-14(11-13)27(19,25)26/h2-5,8,11-12H,6-7,9-10H2,1H3,(H2,19,25,26)(H2,20,21,22,23).
What are the key properties of 3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 386.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25155134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).