3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C22H25N5O4S — CID 146343789

IUPAC3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCC1(c2cn(S(=O)(=O)c3ccccc3)c3ncnc(NC4CCCN(C(=O)O)C4)c23)CC1
InChIInChI=1S/C22H25N5O4S/c1-22(9-10-22)17-13-27(32(30,31)16-7-3-2-4-8-16)20-18(17)19(23-14-24-20)25-15-6-5-11-26(12-15)21(28)29/h2-4,7-8,13-15H,5-6,9-12H2,1H3,(H,28,29)(H,23,24,25)
InChIKeyYGRYDXMTFJQOKW-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.27
Rot. Bonds5

About 3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 146343789) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID146343789
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCC1(c2cn(S(=O)(=O)c3ccccc3)c3ncnc(NC4CCCN(C(=O)O)C4)c23)CC1
InChIInChI=1S/C22H25N5O4S/c1-22(9-10-22)17-13-27(32(30,31)16-7-3-2-4-8-16)20-18(17)19(23-14-24-20)25-15-6-5-11-26(12-15)21(28)29/h2-4,7-8,13-15H,5-6,9-12H2,1H3,(H,28,29)(H,23,24,25)
InChIKeyYGRYDXMTFJQOKW-UHFFFAOYSA-N
XLogP3.27
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 146343789) is 3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is CC1(c2cn(S(=O)(=O)c3ccccc3)c3ncnc(NC4CCCN(C(=O)O)C4)c23)CC1.
What is the InChIKey of 3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is YGRYDXMTFJQOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-22(9-10-22)17-13-27(32(30,31)16-7-3-2-4-8-16)20-18(17)19(23-14-24-20)25-15-6-5-11-26(12-15)21(28)29/h2-4,7-8,13-15H,5-6,9-12H2,1H3,(H,28,29)(H,23,24,25).
What are the key properties of 3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 455.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 146343789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).