3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol

C18H25N5OS — CID 154684743

IUPAC3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol
SMILESCn1cc(-c2cc3nc(NC(C)(C)C)cc(NCCCO)c3s2)cn1
InChIInChI=1S/C18H25N5OS/c1-18(2,3)22-16-9-13(19-6-5-7-24)17-14(21-16)8-15(25-17)12-10-20-23(4)11-12/h8-11,24H,5-7H2,1-4H3,(H2,19,21,22)
InChIKeyHKZYKCXVJYVDRV-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.70
Rot. Bonds6

About 3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol

3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol (PubChem CID 154684743) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol
PubChem CID154684743
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol
SMILESCn1cc(-c2cc3nc(NC(C)(C)C)cc(NCCCO)c3s2)cn1
InChIInChI=1S/C18H25N5OS/c1-18(2,3)22-16-9-13(19-6-5-7-24)17-14(21-16)8-15(25-17)12-10-20-23(4)11-12/h8-11,24H,5-7H2,1-4H3,(H2,19,21,22)
InChIKeyHKZYKCXVJYVDRV-UHFFFAOYSA-N
XLogP3.70
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol (CID 154684743) is 3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol is Cn1cc(-c2cc3nc(NC(C)(C)C)cc(NCCCO)c3s2)cn1.
What is the InChIKey of 3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol?
The InChIKey is HKZYKCXVJYVDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-18(2,3)22-16-9-13(19-6-5-7-24)17-14(21-16)8-15(25-17)12-10-20-23(4)11-12/h8-11,24H,5-7H2,1-4H3,(H2,19,21,22).
What are the key properties of 3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol?
3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol has a molecular weight of 359.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(tert-butylamino)-2-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridin-7-yl]amino]propan-1-ol is sourced from PubChem (CID 154684743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).