2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C32H35F2N7O5 — CID 121262188

About 2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262188) has the molecular formula C32H35F2N7O5 and a molecular weight of 635.67 g/mol. Its IUPAC name is 2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 121262188
• Molecular Formula: C32H35F2N7O5
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.27
• IUPAC Name: 2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C(O)CO)CC1(F)F
• InChI: InChI=1S/C32H35F2N7O5/c33-32(34)20-41(31(44)26(43)17-42)10-8-28(32)46-27-6-1-21(15-22(27)16-35)30-36-9-7-29(38-30)37-23-2-4-24(5-3-23)39-11-13-40(14-12-39)25-18-45-19-25/h1-7,9,15,25-26,28,42-43H,8,10-14,17-20H2,(H,36,37,38)/t26?,28-/m0/s1
• InChIKey: JQFATVHIHUDMQP-RXBHZZDJSA-N
• XLogP: 2.25
• TPSA: 147.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262188) is 2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-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-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C(O)CO)CC1(F)F.

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

The InChIKey is JQFATVHIHUDMQP-RXBHZZDJSA-N. The full InChI is InChI=1S/C32H35F2N7O5/c33-32(34)20-41(31(44)26(43)17-42)10-8-28(32)46-27-6-1-21(15-22(27)16-35)30-36-9-7-29(38-30)37-23-2-4-24(5-3-23)39-11-13-40(14-12-39)25-18-45-19-25/h1-7,9,15,25-26,28,42-43H,8,10-14,17-20H2,(H,36,37,38)/t26?,28-/m0/s1.

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

2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 635.67 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(2,3-dihydroxypropanoyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).