tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride

C27H27ClN6O4 — CID 158173203

IUPACtert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1cnc2[nH]cc(-c3ccoc3)c2c1.Cl.Nc1cnc2[nH]cc(-c3ccoc3)c2c1
InChIInChI=1S/C16H17N3O3.C11H9N3O.ClH/c1-16(2,3)22-15(20)19-11-6-12-13(10-4-5-21-9-10)8-18-14(12)17-7-11;12-8-3-9-10(7-1-2-15-6-7)5-14-11(9)13-4-8;/h4-9H,1-3H3,(H,17,18)(H,19,20);1-6H,12H2,(H,13,14);1H
InChIKeyZCWKVECRIZTVMF-UHFFFAOYSA-N
MW535.00 g/mol
LogP7.00
Rot. Bonds3

About tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride

tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride (PubChem CID 158173203) has the molecular formula C27H27ClN6O4 and a molecular weight of 535.00 g/mol. Its IUPAC name is tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride
PubChem CID158173203
Molecular FormulaC27H27ClN6O4
Molecular Weight535.00 g/mol
Exact Mass534.18
IUPAC Nametert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1cnc2[nH]cc(-c3ccoc3)c2c1.Cl.Nc1cnc2[nH]cc(-c3ccoc3)c2c1
InChIInChI=1S/C16H17N3O3.C11H9N3O.ClH/c1-16(2,3)22-15(20)19-11-6-12-13(10-4-5-21-9-10)8-18-14(12)17-7-11;12-8-3-9-10(7-1-2-15-6-7)5-14-11(9)13-4-8;/h4-9H,1-3H3,(H,17,18)(H,19,20);1-6H,12H2,(H,13,14);1H
InChIKeyZCWKVECRIZTVMF-UHFFFAOYSA-N
XLogP7.00
TPSA147.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride with MolForge

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Related Compounds

5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
CID 71581423
4-ethyl-6-[5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 25165372
N-[4-fluoro-3-[6-(furan-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 76314293
4-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206993
ethyl 4-[6-methoxy-5-(2-methylprop-2-enoylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599416
1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea
CID 45272930
4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 56671909
12-(Furan-3-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 122179405
(2S)-2-[[6-(2-methylfuran-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]oxy]-2-phenylethanamine
CID 137646508
6-(furan-2-yl)-2-(2-phenylethyl)-1H-imidazo[4,5-b]pyridine
CID 23025554
N-[3-[5-(furan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]prop-2-enamide
CID 126558175
N-[3-[5-(furan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]prop-2-enamide
CID 126559031

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride?
The IUPAC name of tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride (CID 158173203) is tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride?
The canonical SMILES for tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride is CC(C)(C)OC(=O)Nc1cnc2[nH]cc(-c3ccoc3)c2c1.Cl.Nc1cnc2[nH]cc(-c3ccoc3)c2c1.
What is the InChIKey of tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride?
The InChIKey is ZCWKVECRIZTVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3.C11H9N3O.ClH/c1-16(2,3)22-15(20)19-11-6-12-13(10-4-5-21-9-10)8-18-14(12)17-7-11;12-8-3-9-10(7-1-2-15-6-7)5-14-11(9)13-4-8;/h4-9H,1-3H3,(H,17,18)(H,19,20);1-6H,12H2,(H,13,14);1H.
What are the key properties of tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride?
tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride has a molecular weight of 535.00 g/mol, XLogP of 7.00, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;hydrochloride is sourced from PubChem (CID 158173203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).