1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol

C28H42N6O2S — CID 154684796

IUPAC1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(CCCNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)CC1
InChIInChI=1S/C28H42N6O2S/c1-27(2,3)32-24-19-20(29-12-7-14-33-15-10-28(4,35)11-16-33)26-21(31-24)18-23(37-26)22-9-13-30-34(22)25-8-5-6-17-36-25/h9,13,18-19,25,35H,5-8,10-12,14-17H2,1-4H3,(H2,29,31,32)
InChIKeyGGNXHPFYHLNGDR-UHFFFAOYSA-N
MW526.75 g/mol
LogP5.72
Rot. Bonds8

About 1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol

1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol (PubChem CID 154684796) has the molecular formula C28H42N6O2S and a molecular weight of 526.75 g/mol. Its IUPAC name is 1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol
PubChem CID154684796
Molecular FormulaC28H42N6O2S
Molecular Weight526.75 g/mol
Exact Mass526.31
IUPAC Name1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(CCCNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)CC1
InChIInChI=1S/C28H42N6O2S/c1-27(2,3)32-24-19-20(29-12-7-14-33-15-10-28(4,35)11-16-33)26-21(31-24)18-23(37-26)22-9-13-30-34(22)25-8-5-6-17-36-25/h9,13,18-19,25,35H,5-8,10-12,14-17H2,1-4H3,(H2,29,31,32)
InChIKeyGGNXHPFYHLNGDR-UHFFFAOYSA-N
XLogP5.72
TPSA87.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol (CID 154684796) is 1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol is CC1(O)CCN(CCCNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)CC1.
What is the InChIKey of 1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol?
The InChIKey is GGNXHPFYHLNGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O2S/c1-27(2,3)32-24-19-20(29-12-7-14-33-15-10-28(4,35)11-16-33)26-21(31-24)18-23(37-26)22-9-13-30-34(22)25-8-5-6-17-36-25/h9,13,18-19,25,35H,5-8,10-12,14-17H2,1-4H3,(H2,29,31,32).
What are the key properties of 1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol?
1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol has a molecular weight of 526.75 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 154684796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).