2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C31H35N7O4 — CID 121262144

About 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262144) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 121262144
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• SMILES: C[C@H]1CN(C(=O)CO)CC1Oc1ccc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N
• InChI: InChI=1S/C31H35N7O4/c1-21-16-38(30(40)18-39)17-28(21)42-27-7-2-22(14-23(27)15-32)31-33-9-8-29(35-31)34-24-3-5-25(6-4-24)36-10-12-37(13-11-36)26-19-41-20-26/h2-9,14,21,26,28,39H,10-13,16-20H2,1H3,(H,33,34,35)/t21-,28?/m0/s1
• InChIKey: PIYPRNSSBANWFY-QDLLFRBVSA-N
• XLogP: 2.50
• TPSA: 127.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262144) is 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is C[C@H]1CN(C(=O)CO)CC1Oc1ccc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N.

What is the InChIKey of 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is PIYPRNSSBANWFY-QDLLFRBVSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-21-16-38(30(40)18-39)17-28(21)42-27-7-2-22(14-23(27)15-32)31-33-9-8-29(35-31)34-24-3-5-25(6-4-24)36-10-12-37(13-11-36)26-19-41-20-26/h2-9,14,21,26,28,39H,10-13,16-20H2,1H3,(H,33,34,35)/t21-,28?/m0/s1.

What are the key properties of 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 569.67 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).