4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol

C22H21N3O2S — CID 17448457

IUPAC4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
SMILESCc1ccc(-c2csc3ncnc(NC(C)C(O)c4ccc(O)cc4)c23)cc1
InChIInChI=1S/C22H21N3O2S/c1-13-3-5-15(6-4-13)18-11-28-22-19(18)21(23-12-24-22)25-14(2)20(27)16-7-9-17(26)10-8-16/h3-12,14,20,26-27H,1-2H3,(H,23,24,25)
InChIKeyKGECFXXCAAOXMP-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.91
Rot. Bonds5

About 4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol

4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol (PubChem CID 17448457) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
PubChem CID17448457
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
SMILESCc1ccc(-c2csc3ncnc(NC(C)C(O)c4ccc(O)cc4)c23)cc1
InChIInChI=1S/C22H21N3O2S/c1-13-3-5-15(6-4-13)18-11-28-22-19(18)21(23-12-24-22)25-14(2)20(27)16-7-9-17(26)10-8-16/h3-12,14,20,26-27H,1-2H3,(H,23,24,25)
InChIKeyKGECFXXCAAOXMP-UHFFFAOYSA-N
XLogP4.91
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S,2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-hydroxypropyl]phenol
CID 9110509
N-(5-methyl-2-pyridinyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110499100
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110502520
4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
CID 9110500
N-(2-methylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011105
2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 4076019
N-[(2R)-butan-2-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 92725820
5-(4-propan-2-ylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110447011
N-(2-propan-2-ylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695510
4-[(1R,2R)-1-hydroxy-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
CID 40939109
2-[2-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 2076539
(2R)-1-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 9310899

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol?
The IUPAC name of 4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol (CID 17448457) is 4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol.
What is the SMILES notation for 4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol?
The canonical SMILES for 4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol is Cc1ccc(-c2csc3ncnc(NC(C)C(O)c4ccc(O)cc4)c23)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol?
The InChIKey is KGECFXXCAAOXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-13-3-5-15(6-4-13)18-11-28-22-19(18)21(23-12-24-22)25-14(2)20(27)16-7-9-17(26)10-8-16/h3-12,14,20,26-27H,1-2H3,(H,23,24,25).
What are the key properties of 4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol?
4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol has a molecular weight of 391.50 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propyl]phenol is sourced from PubChem (CID 17448457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).