5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile

C31H33N5O3S — CID 59067837

About 5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile

5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile (PubChem CID 59067837) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile
• PubChem CID: 59067837
• Molecular Formula: C31H33N5O3S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.23
• IUPAC Name: 5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile
• SMILES: COc1cccc(-c2c(-c3ccnc(Nc4cccc(OCCCN5CCC[C@H]5CO)c4)n3)sc(C)c2C#N)c1
• InChI: InChI=1S/C31H33N5O3S/c1-21-27(19-32)29(22-7-3-10-25(17-22)38-2)30(40-21)28-12-13-33-31(35-28)34-23-8-4-11-26(18-23)39-16-6-15-36-14-5-9-24(36)20-37/h3-4,7-8,10-13,17-18,24,37H,5-6,9,14-16,20H2,1-2H3,(H,33,34,35)/t24-/m0/s1
• InChIKey: PRHMOMFXSMDGQD-DEOSSOPVSA-N
• XLogP: 6.03
• TPSA: 103.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile?

The IUPAC name of 5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile (CID 59067837) is 5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile.

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

The canonical SMILES for 5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile is COc1cccc(-c2c(-c3ccnc(Nc4cccc(OCCCN5CCC[C@H]5CO)c4)n3)sc(C)c2C#N)c1.

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

The InChIKey is PRHMOMFXSMDGQD-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-21-27(19-32)29(22-7-3-10-25(17-22)38-2)30(40-21)28-12-13-33-31(35-28)34-23-8-4-11-26(18-23)39-16-6-15-36-14-5-9-24(36)20-37/h3-4,7-8,10-13,17-18,24,37H,5-6,9,14-16,20H2,1-2H3,(H,33,34,35)/t24-/m0/s1.

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

5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile has a molecular weight of 555.70 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile is sourced from PubChem (CID 59067837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).