2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol

C22H31N5O2S — CID 154684711

IUPAC2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol
SMILESCN(CCO)c1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12
InChIInChI=1S/C22H31N5O2S/c1-22(2,3)25-19-14-17(26(4)10-11-28)21-15(24-19)13-18(30-21)16-8-9-23-27(16)20-7-5-6-12-29-20/h8-9,13-14,20,28H,5-7,10-12H2,1-4H3,(H,24,25)
InChIKeyYXJQNNIQEUQOPV-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.50
Rot. Bonds6

About 2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol

2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol (PubChem CID 154684711) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol
PubChem CID154684711
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol
SMILESCN(CCO)c1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12
InChIInChI=1S/C22H31N5O2S/c1-22(2,3)25-19-14-17(26(4)10-11-28)21-15(24-19)13-18(30-21)16-8-9-23-27(16)20-7-5-6-12-29-20/h8-9,13-14,20,28H,5-7,10-12H2,1-4H3,(H,24,25)
InChIKeyYXJQNNIQEUQOPV-UHFFFAOYSA-N
XLogP4.50
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol?
The IUPAC name of 2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol (CID 154684711) is 2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol is CN(CCO)c1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12.
What is the InChIKey of 2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol?
The InChIKey is YXJQNNIQEUQOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-22(2,3)25-19-14-17(26(4)10-11-28)21-15(24-19)13-18(30-21)16-8-9-23-27(16)20-7-5-6-12-29-20/h8-9,13-14,20,28H,5-7,10-12H2,1-4H3,(H,24,25).
What are the key properties of 2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol?
2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol has a molecular weight of 429.59 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]ethanol is sourced from PubChem (CID 154684711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).