tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

C20H25N5O2S — CID 155599679

IUPACtert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
SMILESCc1csc(-c2cnc3[nH]ccc3c2NC2CC(NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C20H25N5O2S/c1-11-10-28-18(23-11)15-9-22-17-14(5-6-21-17)16(15)24-12-7-13(8-12)25-19(26)27-20(2,3)4/h5-6,9-10,12-13H,7-8H2,1-4H3,(H,25,26)(H2,21,22,24)
InChIKeySBQIURVJQMZNCT-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (PubChem CID 155599679) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
PubChem CID155599679
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Nametert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
SMILESCc1csc(-c2cnc3[nH]ccc3c2NC2CC(NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C20H25N5O2S/c1-11-10-28-18(23-11)15-9-22-17-14(5-6-21-17)16(15)24-12-7-13(8-12)25-19(26)27-20(2,3)4/h5-6,9-10,12-13H,7-8H2,1-4H3,(H,25,26)(H2,21,22,24)
InChIKeySBQIURVJQMZNCT-UHFFFAOYSA-N
XLogP4.46
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (CID 155599679) is tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is Cc1csc(-c2cnc3[nH]ccc3c2NC2CC(NC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The InChIKey is SBQIURVJQMZNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-11-10-28-18(23-11)15-9-22-17-14(5-6-21-17)16(15)24-12-7-13(8-12)25-19(26)27-20(2,3)4/h5-6,9-10,12-13H,7-8H2,1-4H3,(H,25,26)(H2,21,22,24).
What are the key properties of tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate has a molecular weight of 399.52 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 155599679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).