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

C22H27N5O3S — CID 167566370

IUPACtert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H27N5O3S/c1-22(2,3)30-17(28)9-12-7-13(8-12)26-18-14-5-6-24-19(14)25-10-15(18)21-27-16(11-31-21)20(29)23-4/h5-6,10-13H,7-9H2,1-4H3,(H,23,29)(H2,24,25,26)
InChIKeySBJBTUZPVFRWDW-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.97
Rot. Bonds6

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

tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167566370) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-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-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
PubChem CID167566370
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Nametert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H27N5O3S/c1-22(2,3)30-17(28)9-12-7-13(8-12)26-18-14-5-6-24-19(14)25-10-15(18)21-27-16(11-31-21)20(29)23-4/h5-6,10-13H,7-9H2,1-4H3,(H,23,29)(H2,24,25,26)
InChIKeySBJBTUZPVFRWDW-UHFFFAOYSA-N
XLogP3.97
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R)-2-amino-4-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]pentanamide
CID 165404749
US11420966, Example 35
CID 155254032
2-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazole-4-carboxamide
CID 56910242
[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
CID 164627823
[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
CID 164642383
[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 87095098
[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 162332644
2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-4-carboxamide
CID 56881637
tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 144671509
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 57633145
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-(methylcarbamoyl)-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-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (CID 167566370) is tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-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-(methylcarbamoyl)-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-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is CNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The InChIKey is SBJBTUZPVFRWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-22(2,3)30-17(28)9-12-7-13(8-12)26-18-14-5-6-24-19(14)25-10-15(18)21-27-16(11-31-21)20(29)23-4/h5-6,10-13H,7-9H2,1-4H3,(H,23,29)(H2,24,25,26).
What are the key properties of tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 441.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167566370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).