5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile

C32H35N5O3S2 — CID 10282225

About 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile

5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 10282225) has the molecular formula C32H35N5O3S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile
• PubChem CID: 10282225
• Molecular Formula: C32H35N5O3S2
• Molecular Weight: 601.80 g/mol
• Exact Mass: 601.22
• IUPAC Name: 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile
• SMILES: COc1cccc(-c2c(-c3ccnc(Nc4cccc(OCCCN5CCC(CO)CC5)c4)n3)sc(SC)c2C#N)c1
• InChI: InChI=1S/C32H35N5O3S2/c1-39-25-8-3-6-23(18-25)29-27(20-33)31(41-2)42-30(29)28-10-13-34-32(36-28)35-24-7-4-9-26(19-24)40-17-5-14-37-15-11-22(21-38)12-16-37/h3-4,6-10,13,18-19,22,38H,5,11-12,14-17,21H2,1-2H3,(H,34,35,36)
• InChIKey: GJZOBRBJXGVSIE-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 103.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.80
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile?

The IUPAC name of 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile (CID 10282225) is 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile.

What is the SMILES notation for 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile?

The canonical SMILES for 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile is COc1cccc(-c2c(-c3ccnc(Nc4cccc(OCCCN5CCC(CO)CC5)c4)n3)sc(SC)c2C#N)c1.

What is the InChIKey of 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile?

The InChIKey is GJZOBRBJXGVSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3S2/c1-39-25-8-3-6-23(18-25)29-27(20-33)31(41-2)42-30(29)28-10-13-34-32(36-28)35-24-7-4-9-26(19-24)40-17-5-14-37-15-11-22(21-38)12-16-37/h3-4,6-10,13,18-19,22,38H,5,11-12,14-17,21H2,1-2H3,(H,34,35,36).

What are the key properties of 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile?

5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 601.80 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 10282225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).