2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

C26H25N5O3S — CID 23544416

IUPAC2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCN(C)c1sc(-c2ccnc(Nc3cccc(OCCCO)c3)n2)c(-c2cccc(O)c2)c1C#N
InChIInChI=1S/C26H25N5O3S/c1-31(2)25-21(16-27)23(17-6-3-8-19(33)14-17)24(35-25)22-10-11-28-26(30-22)29-18-7-4-9-20(15-18)34-13-5-12-32/h3-4,6-11,14-15,32-33H,5,12-13H2,1-2H3,(H,28,29,30)
InChIKeyPVLGYBSLPOCKNT-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.02
Rot. Bonds9

About 2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (PubChem CID 23544416) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
PubChem CID23544416
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCN(C)c1sc(-c2ccnc(Nc3cccc(OCCCO)c3)n2)c(-c2cccc(O)c2)c1C#N
InChIInChI=1S/C26H25N5O3S/c1-31(2)25-21(16-27)23(17-6-3-8-19(33)14-17)24(35-25)22-10-11-28-26(30-22)29-18-7-4-9-20(15-18)34-13-5-12-32/h3-4,6-11,14-15,32-33H,5,12-13H2,1-2H3,(H,28,29,30)
InChIKeyPVLGYBSLPOCKNT-UHFFFAOYSA-N
XLogP5.02
TPSA114.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The IUPAC name of 2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (CID 23544416) is 2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The canonical SMILES for 2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is CN(C)c1sc(-c2ccnc(Nc3cccc(OCCCO)c3)n2)c(-c2cccc(O)c2)c1C#N.
What is the InChIKey of 2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The InChIKey is PVLGYBSLPOCKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-31(2)25-21(16-27)23(17-6-3-8-19(33)14-17)24(35-25)22-10-11-28-26(30-22)29-18-7-4-9-20(15-18)34-13-5-12-32/h3-4,6-11,14-15,32-33H,5,12-13H2,1-2H3,(H,28,29,30).
What are the key properties of 2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile has a molecular weight of 487.59 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-(3-hydroxyphenyl)-5-[2-[3-(3-hydroxypropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 23544416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).