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

C24H33N5OS — CID 162785056

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-N-tert-butyl-7-N-(cyclobutylmethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESCC(C)(C)Nc1cc(NCC2CCC2)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C24H33N5OS/c1-24(2,3)28-21-14-17(25-15-16-7-6-8-16)23-18(27-21)13-20(31-23)19-10-11-26-29(19)22-9-4-5-12-30-22/h10-11,13-14,16,22H,4-9,12,15H2,1-3H3,(H2,25,27,28)
InChIKeyYBFYHDAFHNDJQZ-UHFFFAOYSA-N
MW439.63 g/mol
LogP6.28
Rot. Bonds6

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

5-N-tert-butyl-7-N-(cyclobutylmethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (PubChem CID 162785056) has the molecular formula C24H33N5OS and a molecular weight of 439.63 g/mol. Its IUPAC name is 5-N-tert-butyl-7-N-(cyclobutylmethyl)-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-(cyclobutylmethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
PubChem CID162785056
Molecular FormulaC24H33N5OS
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC Name5-N-tert-butyl-7-N-(cyclobutylmethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESCC(C)(C)Nc1cc(NCC2CCC2)c2sc(-c3ccnn3C3CCCCO3)cc2n1
InChIInChI=1S/C24H33N5OS/c1-24(2,3)28-21-14-17(25-15-16-7-6-8-16)23-18(27-21)13-20(31-23)19-10-11-26-29(19)22-9-4-5-12-30-22/h10-11,13-14,16,22H,4-9,12,15H2,1-3H3,(H2,25,27,28)
InChIKeyYBFYHDAFHNDJQZ-UHFFFAOYSA-N
XLogP6.28
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-7-N-(cyclobutylmethyl)-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-(cyclobutylmethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (CID 162785056) is 5-N-tert-butyl-7-N-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is CC(C)(C)Nc1cc(NCC2CCC2)c2sc(-c3ccnn3C3CCCCO3)cc2n1.
What is the InChIKey of 5-N-tert-butyl-7-N-(cyclobutylmethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The InChIKey is YBFYHDAFHNDJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5OS/c1-24(2,3)28-21-14-17(25-15-16-7-6-8-16)23-18(27-21)13-20(31-23)19-10-11-26-29(19)22-9-4-5-12-30-22/h10-11,13-14,16,22H,4-9,12,15H2,1-3H3,(H2,25,27,28).
What are the key properties of 5-N-tert-butyl-7-N-(cyclobutylmethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
5-N-tert-butyl-7-N-(cyclobutylmethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine has a molecular weight of 439.63 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-7-N-(cyclobutylmethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is sourced from PubChem (CID 162785056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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