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

C92H101F2N21O12 — CID 158434520

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

2-[4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5S)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 158434520) has the molecular formula C92H101F2N21O12 and a molecular weight of 1730.95 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5S)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5S)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 158434520
• Molecular Formula: C92H101F2N21O12
• Molecular Weight: 1730.95 g/mol
• Exact Mass: 1729.79
• IUPAC Name: 2-[4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5S)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• SMILES: C[C@@H]1CC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CN1C(=O)CO.C[C@H]1CC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CN1C(=O)CO.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CN(C(=O)CO)CC1(F)F
• InChI: InChI=1S/2C31H35N7O4.C30H31F2N7O4/c2*1-21-14-27(17-38(21)30(40)18-39)42-28-7-2-22(15-23(28)16-32)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;31-30(32)19-39(28(41)16-40)15-26(30)43-25-6-1-20(13-21(25)14-33)29-34-8-7-27(36-29)35-22-2-4-23(5-3-22)37-9-11-38(12-10-37)24-17-42-18-24/h2*2-9,15,21,26-27,39H,10-14,17-20H2,1H3,(H,33,34,35);1-8,13,24,26,40H,9-12,15-19H2,(H,34,35,36)/t2*21-,27?;/m10./s1
• InChIKey: HCBGFEIDJTWRPN-RPZFVFMQSA-N
• XLogP: 7.78
• TPSA: 381.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1730.95
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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-[4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5S)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-[4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5S)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 158434520) is 2-[4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5S)-1-(2-hydroxyacetyl)-5-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-[4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5S)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-[4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5S)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is C[C@@H]1CC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CN1C(=O)CO.C[C@H]1CC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CN1C(=O)CO.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CN(C(=O)CO)CC1(F)F.

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

The InChIKey is HCBGFEIDJTWRPN-RPZFVFMQSA-N. The full InChI is InChI=1S/2C31H35N7O4.C30H31F2N7O4/c2*1-21-14-27(17-38(21)30(40)18-39)42-28-7-2-22(15-23(28)16-32)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;31-30(32)19-39(28(41)16-40)15-26(30)43-25-6-1-20(13-21(25)14-33)29-34-8-7-27(36-29)35-22-2-4-23(5-3-22)37-9-11-38(12-10-37)24-17-42-18-24/h2*2-9,15,21,26-27,39H,10-14,17-20H2,1H3,(H,33,34,35);1-8,13,24,26,40H,9-12,15-19H2,(H,34,35,36)/t2*21-,27?;/m10./s1.

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

2-[4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5S)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 1730.95 g/mol, XLogP of 7.78, 24 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,4-difluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5R)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-[(5S)-1-(2-hydroxyacetyl)-5-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 158434520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).