7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine

C23H31BrN4OS — CID 156710454

IUPAC7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine
SMILESCC(C)(C)CC(C)(C)Nc1cc(Br)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C23H31BrN4OS/c1-22(2,3)14-23(4,5)27-19-12-15(24)21-16(26-19)13-18(30-21)17-9-10-25-28(17)20-8-6-7-11-29-20/h9-10,12-13,20H,6-8,11,14H2,1-5H3,(H,26,27)
InChIKeyVIEJOCHTZJYNIH-UHFFFAOYSA-N
MW491.50 g/mol
LogP7.25
Rot. Bonds5

About 7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine

7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine (PubChem CID 156710454) has the molecular formula C23H31BrN4OS and a molecular weight of 491.50 g/mol. Its IUPAC name is 7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine.

Molecular Properties

Compound Name7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine
PubChem CID156710454
Molecular FormulaC23H31BrN4OS
Molecular Weight491.50 g/mol
Exact Mass490.14
IUPAC Name7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine
SMILESCC(C)(C)CC(C)(C)Nc1cc(Br)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C23H31BrN4OS/c1-22(2,3)14-23(4,5)27-19-12-15(24)21-16(26-19)13-18(30-21)17-9-10-25-28(17)20-8-6-7-11-29-20/h9-10,12-13,20H,6-8,11,14H2,1-5H3,(H,26,27)
InChIKeyVIEJOCHTZJYNIH-UHFFFAOYSA-N
XLogP7.25
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine?
The IUPAC name of 7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine (CID 156710454) is 7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine.
What is the SMILES notation for 7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine?
The canonical SMILES for 7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine is CC(C)(C)CC(C)(C)Nc1cc(Br)c2sc(-c3ccnn3C3CCCCO3)cc2n1.
What is the InChIKey of 7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine?
The InChIKey is VIEJOCHTZJYNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4OS/c1-22(2,3)14-23(4,5)27-19-12-15(24)21-16(26-19)13-18(30-21)17-9-10-25-28(17)20-8-6-7-11-29-20/h9-10,12-13,20H,6-8,11,14H2,1-5H3,(H,26,27).
What are the key properties of 7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine?
7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine has a molecular weight of 491.50 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[2-(oxan-2-yl)pyrazol-3-yl]-N-(2,4,4-trimethylpentan-2-yl)thieno[3,2-b]pyridin-5-amine is sourced from PubChem (CID 156710454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).