3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride

C21H21ClN4O2S — CID 54675330

IUPAC3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride
SMILESCl.OCCNCc1ccc(-c2cc3ncnc(Nc4cccc(O)c4)c3s2)cc1
InChIInChI=1S/C21H20N4O2S.ClH/c26-9-8-22-12-14-4-6-15(7-5-14)19-11-18-20(28-19)21(24-13-23-18)25-16-2-1-3-17(27)10-16;/h1-7,10-11,13,22,26-27H,8-9,12H2,(H,23,24,25);1H
InChIKeyVNJHVVKFOHLZIO-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.31
Rot. Bonds7

About 3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride

3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride (PubChem CID 54675330) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride.

Molecular Properties

Compound Name3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride
PubChem CID54675330
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride
SMILESCl.OCCNCc1ccc(-c2cc3ncnc(Nc4cccc(O)c4)c3s2)cc1
InChIInChI=1S/C21H20N4O2S.ClH/c26-9-8-22-12-14-4-6-15(7-5-14)19-11-18-20(28-19)21(24-13-23-18)25-16-2-1-3-17(27)10-16;/h1-7,10-11,13,22,26-27H,8-9,12H2,(H,23,24,25);1H
InChIKeyVNJHVVKFOHLZIO-UHFFFAOYSA-N
XLogP4.31
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.31
H-Bond Donors ≤ 54
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-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride?
The IUPAC name of 3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride (CID 54675330) is 3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride.
What is the SMILES notation for 3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride?
The canonical SMILES for 3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride is Cl.OCCNCc1ccc(-c2cc3ncnc(Nc4cccc(O)c4)c3s2)cc1.
What is the InChIKey of 3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride?
The InChIKey is VNJHVVKFOHLZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S.ClH/c26-9-8-22-12-14-4-6-15(7-5-14)19-11-18-20(28-19)21(24-13-23-18)25-16-2-1-3-17(27)10-16;/h1-7,10-11,13,22,26-27H,8-9,12H2,(H,23,24,25);1H.
What are the key properties of 3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride?
3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride has a molecular weight of 428.95 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride is sourced from PubChem (CID 54675330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).