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

C25H30N4O3 — CID 167547703

IUPACtert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C25H30N4O3/c1-5-21(30)16-6-8-26-20(13-16)19-14-28-24-18(7-9-27-24)23(19)29-17-10-15(11-17)12-22(31)32-25(2,3)4/h6-9,13-15,17H,5,10-12H2,1-4H3,(H2,27,28,29)
InChIKeyXHNZQPWANYEONA-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.14
Rot. Bonds7

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

tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167547703) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
PubChem CID167547703
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Nametert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
SMILESCCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C25H30N4O3/c1-5-21(30)16-6-8-26-20(13-16)19-14-28-24-18(7-9-27-24)23(19)29-17-10-15(11-17)12-22(31)32-25(2,3)4/h6-9,13-15,17H,5,10-12H2,1-4H3,(H2,27,28,29)
InChIKeyXHNZQPWANYEONA-UHFFFAOYSA-N
XLogP5.14
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 142737578
phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone
CID 166464564
tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate
CID 59258891
2-amino-8-cyclobutyl-4-methyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 59258922
1-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]ethanone
CID 49830887
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone
CID 110875136
methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 171513283
methyl 7-[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-7-oxoheptanoate
CID 171513333
methyl trans-4-((5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexane-1-carboxylate
CID 134283493
1-[4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 44380649
phenyl-(4-phenyl-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 73294669
2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-isopropylisonicotinamide
CID 70775652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The IUPAC name of tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (CID 167547703) is tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is CCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
The InChIKey is XHNZQPWANYEONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-5-21(30)16-6-8-26-20(13-16)19-14-28-24-18(7-9-27-24)23(19)29-17-10-15(11-17)12-22(31)32-25(2,3)4/h6-9,13-15,17H,5,10-12H2,1-4H3,(H2,27,28,29).
What are the key properties of tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?
tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 434.54 g/mol, XLogP of 5.14, 7 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-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167547703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).