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

C23H28N6O3 — CID 155599730

IUPACtert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
SMILESCNC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C23H28N6O3/c1-23(2,3)32-22(31)29-15-10-14(11-15)28-19-16-6-8-26-20(16)27-12-17(19)18-9-13(5-7-25-18)21(30)24-4/h5-9,12,14-15H,10-11H2,1-4H3,(H,24,30)(H,29,31)(H2,26,27,28)
InChIKeyVNISLVRTYHKNSG-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.45
Rot. Bonds5

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

tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (PubChem CID 155599730) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
PubChem CID155599730
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Nametert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
SMILESCNC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C23H28N6O3/c1-23(2,3)32-22(31)29-15-10-14(11-15)28-19-16-6-8-26-20(16)27-12-17(19)18-9-13(5-7-25-18)21(30)24-4/h5-9,12,14-15H,10-11H2,1-4H3,(H,24,30)(H,29,31)(H2,26,27,28)
InChIKeyVNISLVRTYHKNSG-UHFFFAOYSA-N
XLogP3.45
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (CID 155599730) is tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is CNC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(NC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The InChIKey is VNISLVRTYHKNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-23(2,3)32-22(31)29-15-10-14(11-15)28-19-16-6-8-26-20(16)27-12-17(19)18-9-13(5-7-25-18)21(30)24-4/h5-9,12,14-15H,10-11H2,1-4H3,(H,24,30)(H,29,31)(H2,26,27,28).
What are the key properties of tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate has a molecular weight of 436.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 155599730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).