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

C21H26N4O2S — CID 167583210

IUPACtert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCc1csc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C21H26N4O2S/c1-12-11-28-20(24-12)16-10-23-19-15(5-6-22-19)18(16)25-14-7-13(8-14)9-17(26)27-21(2,3)4/h5-6,10-11,13-14H,7-9H2,1-4H3,(H2,22,23,25)
InChIKeyQJWLEUHZLLMMHT-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.92
Rot. Bonds5

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

tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167583210) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
PubChem CID167583210
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Nametert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCc1csc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C21H26N4O2S/c1-12-11-28-20(24-12)16-10-23-19-15(5-6-22-19)18(16)25-14-7-13(8-14)9-17(26)27-21(2,3)4/h5-6,10-11,13-14H,7-9H2,1-4H3,(H2,22,23,25)
InChIKeyQJWLEUHZLLMMHT-UHFFFAOYSA-N
XLogP4.92
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-diethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-4H-pyridazin-3-one
CID 169423118
Thiamine indole-3-propionate
CID 134324
ethyl (2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propanoate
CID 124294046
1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone
CID 178185538
3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide
CID 16752688
4-methyl-2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pentanamide
CID 57633051
(2S)-2-amino-4-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pentanamide
CID 57633095
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 57633145
N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 57633159
methyl 2-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 57647238
3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]pentanamide
CID 57647247
N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 57647260

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The IUPAC name of tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (CID 167583210) is tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is Cc1csc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The InChIKey is QJWLEUHZLLMMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-12-11-28-20(24-12)16-10-23-19-15(5-6-22-19)18(16)25-14-7-13(8-14)9-17(26)27-21(2,3)4/h5-6,10-11,13-14H,7-9H2,1-4H3,(H2,22,23,25).
What are the key properties of tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 398.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167583210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).