2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile

C32H37N7O3S — CID 23544424

About 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile

2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile (PubChem CID 23544424) has the molecular formula C32H37N7O3S and a molecular weight of 599.76 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile
• PubChem CID: 23544424
• Molecular Formula: C32H37N7O3S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.27
• IUPAC Name: 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile
• SMILES: CN(C)c1sc(-c2ccnc(Nc3cccc(OCCCN4CCN(CCO)CC4)c3)n2)c(-c2cccc(O)c2)c1C#N
• InChI: InChI=1S/C32H37N7O3S/c1-37(2)31-27(22-33)29(23-6-3-8-25(41)20-23)30(43-31)28-10-11-34-32(36-28)35-24-7-4-9-26(21-24)42-19-5-12-38-13-15-39(16-14-38)17-18-40/h3-4,6-11,20-21,40-41H,5,12-19H2,1-2H3,(H,34,35,36)
• InChIKey: FQSAZJLKTRTTAO-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 121.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile?

The IUPAC name of 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile (CID 23544424) is 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile.

What is the SMILES notation for 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile?

The canonical SMILES for 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile is CN(C)c1sc(-c2ccnc(Nc3cccc(OCCCN4CCN(CCO)CC4)c3)n2)c(-c2cccc(O)c2)c1C#N.

What is the InChIKey of 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile?

The InChIKey is FQSAZJLKTRTTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O3S/c1-37(2)31-27(22-33)29(23-6-3-8-25(41)20-23)30(43-31)28-10-11-34-32(36-28)35-24-7-4-9-26(21-24)42-19-5-12-38-13-15-39(16-14-38)17-18-40/h3-4,6-11,20-21,40-41H,5,12-19H2,1-2H3,(H,34,35,36).

What are the key properties of 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile?

2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile has a molecular weight of 599.76 g/mol, XLogP of 4.64, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 23544424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).