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

C20H24N4O2S — CID 167641251

IUPACtert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1
InChIInChI=1S/C20H24N4O2S/c1-20(2,3)26-16(25)10-12-8-13(9-12)24-17-14-4-5-21-18(14)23-11-15(17)19-22-6-7-27-19/h4-7,11-13H,8-10H2,1-3H3,(H2,21,23,24)
InChIKeyPEPXQNVUAPONFY-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.61
Rot. Bonds5

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

tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167641251) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
PubChem CID167641251
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Nametert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1
InChIInChI=1S/C20H24N4O2S/c1-20(2,3)26-16(25)10-12-8-13(9-12)24-17-14-4-5-21-18(14)23-11-15(17)19-22-6-7-27-19/h4-7,11-13H,8-10H2,1-3H3,(H2,21,23,24)
InChIKeyPEPXQNVUAPONFY-UHFFFAOYSA-N
XLogP4.61
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(1,3-thiazol-2-ylamino)methyl]cyclohexane-1-carboxamide
CID 21948547
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 57633145
methyl 3,3-dimethyl-5-oxo-5-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]amino]pentanoate
CID 57647292
3,3-dimethyl-5-oxo-5-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]amino]pentanoic acid
CID 57647380
methyl 2-[1-[2-oxo-2-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]amino]ethyl]cyclopentyl]acetate
CID 57647430
cis-methyl (1R,3S)-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylate
CID 57647471
1-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58051589
Tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate
CID 58394482
methyl (2R,4S)-2-methyl-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]carbamoyl]hexanoate
CID 89195297
N-[(1-methylcyclopropyl)oxymethyl]-3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 137513186
tert-butyl 3-[4-[4-[3-(1,3-thiazol-4-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]propanoate
CID 143483166
tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate
CID 155599668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-(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-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (CID 167641251) is tert-butyl 2-[3-[[5-(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-(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-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1.
What is the InChIKey of tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The InChIKey is PEPXQNVUAPONFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-20(2,3)26-16(25)10-12-8-13(9-12)24-17-14-4-5-21-18(14)23-11-15(17)19-22-6-7-27-19/h4-7,11-13H,8-10H2,1-3H3,(H2,21,23,24).
What are the key properties of tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 384.51 g/mol, XLogP of 4.61, 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-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167641251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).