tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C23H29N5O4S — CID 67323281

IUPACtert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-12-9-16(10-13-27)26-20-18-11-14-28(21(18)25-15-19(20)24)33(30,31)17-7-5-4-6-8-17/h4-8,11,14-16H,9-10,12-13,24H2,1-3H3,(H,25,26)
InChIKeyPHXCVIISOOXUCP-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 67323281) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID67323281
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Nametert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-12-9-16(10-13-27)26-20-18-11-14-28(21(18)25-15-19(20)24)33(30,31)17-7-5-4-6-8-17/h4-8,11,14-16H,9-10,12-13,24H2,1-3H3,(H,25,26)
InChIKeyPHXCVIISOOXUCP-UHFFFAOYSA-N
XLogP3.67
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 67323281) is tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is PHXCVIISOOXUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-12-9-16(10-13-27)26-20-18-11-14-28(21(18)25-15-19(20)24)33(30,31)17-7-5-4-6-8-17/h4-8,11,14-16H,9-10,12-13,24H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67323281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).