5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine

C26H30F2N6OS — CID 162784952

IUPAC5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESCC(C)(C)Nc1cc(NCC(F)(F)c2ccccn2)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C26H30F2N6OS/c1-25(2,3)33-22-15-17(30-16-26(27,28)21-8-4-6-11-29-21)24-18(32-22)14-20(36-24)19-10-12-31-34(19)23-9-5-7-13-35-23/h4,6,8,10-12,14-15,23H,5,7,9,13,16H2,1-3H3,(H2,30,32,33)
InChIKeyZDTJOKJPXMYHNQ-UHFFFAOYSA-N
MW512.63 g/mol
LogP6.67
Rot. Bonds7

About 5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine

5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (PubChem CID 162784952) has the molecular formula C26H30F2N6OS and a molecular weight of 512.63 g/mol. Its IUPAC name is 5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
PubChem CID162784952
Molecular FormulaC26H30F2N6OS
Molecular Weight512.63 g/mol
Exact Mass512.22
IUPAC Name5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESCC(C)(C)Nc1cc(NCC(F)(F)c2ccccn2)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C26H30F2N6OS/c1-25(2,3)33-22-15-17(30-16-26(27,28)21-8-4-6-11-29-21)24-18(32-22)14-20(36-24)19-10-12-31-34(19)23-9-5-7-13-35-23/h4,6,8,10-12,14-15,23H,5,7,9,13,16H2,1-3H3,(H2,30,32,33)
InChIKeyZDTJOKJPXMYHNQ-UHFFFAOYSA-N
XLogP6.67
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (CID 162784952) is 5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is CC(C)(C)Nc1cc(NCC(F)(F)c2ccccn2)c2sc(-c3ccnn3C3CCCCO3)cc2n1.
What is the InChIKey of 5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The InChIKey is ZDTJOKJPXMYHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6OS/c1-25(2,3)33-22-15-17(30-16-26(27,28)21-8-4-6-11-29-21)24-18(32-22)14-20(36-24)19-10-12-31-34(19)23-9-5-7-13-35-23/h4,6,8,10-12,14-15,23H,5,7,9,13,16H2,1-3H3,(H2,30,32,33).
What are the key properties of 5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine has a molecular weight of 512.63 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is sourced from PubChem (CID 162784952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).