2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C32H34F2N10O3 — CID 145052530

About 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 145052530) has the molecular formula C32H34F2N10O3 and a molecular weight of 644.69 g/mol. Its IUPAC name is 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 145052530
• Molecular Formula: C32H34F2N10O3
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.28
• IUPAC Name: 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: [H]/N=C/C=C(\N)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C32H34F2N10O3/c33-32(34)19-44(30(45)26(37)7-9-35)10-8-28(32)47-27-6-1-21(15-22(27)16-36)29-38-20-39-31(41-29)40-23-2-4-24(5-3-23)42-11-13-43(14-12-42)25-17-46-18-25/h1-7,9,15,20,25,28,35H,8,10-14,17-19,37H2,(H,38,39,40,41)/b26-7-,35-9+
• InChIKey: JCZMRWDCMLTCIC-GPYMMLAHSA-N
• XLogP: 2.78
• TPSA: 169.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 145052530) is 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is [H]/N=C/C=C(\N)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(F)(F)C1.

What is the InChIKey of 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is JCZMRWDCMLTCIC-GPYMMLAHSA-N. The full InChI is InChI=1S/C32H34F2N10O3/c33-32(34)19-44(30(45)26(37)7-9-35)10-8-28(32)47-27-6-1-21(15-22(27)16-36)29-38-20-39-31(41-29)40-23-2-4-24(5-3-23)42-11-13-43(14-12-42)25-17-46-18-25/h1-7,9,15,20,25,28,35H,8,10-14,17-19,37H2,(H,38,39,40,41)/b26-7-,35-9+.

What are the key properties of 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 644.69 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(Z)-2-amino-4-iminobut-2-enoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 145052530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).