3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide

C50H34F3N15O4 — CID 123974555

About 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide

3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 123974555) has the molecular formula C50H34F3N15O4 and a molecular weight of 965.92 g/mol. Its IUPAC name is 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
• PubChem CID: 123974555
• Molecular Formula: C50H34F3N15O4
• Molecular Weight: 965.92 g/mol
• Exact Mass: 965.29
• IUPAC Name: 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
• SMILES: C=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cc(C=C(C#N)C(=O)Nc4cccc(Oc5ncnc(N)c5-c5cnn(Cc6cccc(C(F)(F)F)c6)c5)c4)ccc3C#N)c2)c1
• InChI: InChI=1S/C50H34F3N15O4/c1-29(18-54)46(69)65-38-7-3-9-40(16-38)71-49-43(45(58)60-28-62-49)36-22-64-68(26-36)24-34-14-30(11-12-32(34)19-55)13-33(20-56)47(70)66-39-8-4-10-41(17-39)72-48-42(44(57)59-27-61-48)35-21-63-67(25-35)23-31-5-2-6-37(15-31)50(51,52)53/h2-17,21-22,25-28H,1,23-24H2,(H,65,69)(H,66,70)(H2,57,59,61)(H2,58,60,62)
• InChIKey: WOJMEOIZGFHKEX-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 287.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.92
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?

The IUPAC name of 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide (CID 123974555) is 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide.

What is the SMILES notation for 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?

The canonical SMILES for 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide is C=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cc(C=C(C#N)C(=O)Nc4cccc(Oc5ncnc(N)c5-c5cnn(Cc6cccc(C(F)(F)F)c6)c5)c4)ccc3C#N)c2)c1.

What is the InChIKey of 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?

The InChIKey is WOJMEOIZGFHKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34F3N15O4/c1-29(18-54)46(69)65-38-7-3-9-40(16-38)71-49-43(45(58)60-28-62-49)36-22-64-68(26-36)24-34-14-30(11-12-32(34)19-55)13-33(20-56)47(70)66-39-8-4-10-41(17-39)72-48-42(44(57)59-27-61-48)35-21-63-67(25-35)23-31-5-2-6-37(15-31)50(51,52)53/h2-17,21-22,25-28H,1,23-24H2,(H,65,69)(H,66,70)(H2,57,59,61)(H2,58,60,62).

What are the key properties of 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?

3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 965.92 g/mol, XLogP of 8.29, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]-4-cyanophenyl]-N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 123974555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).