(3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol

C23H33N5O2S — CID 154684750

IUPAC(3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol
SMILESC[C@@H](CCO)Nc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12
InChIInChI=1S/C23H33N5O2S/c1-15(9-11-29)25-17-14-20(27-23(2,3)4)26-16-13-19(31-22(16)17)18-8-10-24-28(18)21-7-5-6-12-30-21/h8,10,13-15,21,29H,5-7,9,11-12H2,1-4H3,(H2,25,26,27)/t15-,21?/m0/s1
InChIKeyWLOMYRUUUWSVBN-ZDGMYTEDSA-N
MW443.62 g/mol
LogP5.25
Rot. Bonds7

About (3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol

(3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol (PubChem CID 154684750) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is (3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol
PubChem CID154684750
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name(3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol
SMILESC[C@@H](CCO)Nc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12
InChIInChI=1S/C23H33N5O2S/c1-15(9-11-29)25-17-14-20(27-23(2,3)4)26-16-13-19(31-22(16)17)18-8-10-24-28(18)21-7-5-6-12-30-21/h8,10,13-15,21,29H,5-7,9,11-12H2,1-4H3,(H2,25,26,27)/t15-,21?/m0/s1
InChIKeyWLOMYRUUUWSVBN-ZDGMYTEDSA-N
XLogP5.25
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol?
The IUPAC name of (3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol (CID 154684750) is (3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol.
What is the SMILES notation for (3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol?
The canonical SMILES for (3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol is C[C@@H](CCO)Nc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12.
What is the InChIKey of (3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol?
The InChIKey is WLOMYRUUUWSVBN-ZDGMYTEDSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-15(9-11-29)25-17-14-20(27-23(2,3)4)26-16-13-19(31-22(16)17)18-8-10-24-28(18)21-7-5-6-12-30-21/h8,10,13-15,21,29H,5-7,9,11-12H2,1-4H3,(H2,25,26,27)/t15-,21?/m0/s1.
What are the key properties of (3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol?
(3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol has a molecular weight of 443.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol is sourced from PubChem (CID 154684750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).