1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C38H38N6O3 — CID 167597220

About 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 167597220) has the molecular formula C38H38N6O3 and a molecular weight of 626.76 g/mol. Its IUPAC name is 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• PubChem CID: 167597220
• Molecular Formula: C38H38N6O3
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.30
• IUPAC Name: 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C38H38N6O3/c1-3-32(45)25-29-9-7-8-12-35(29)41-37-36(46-27-28-13-19-34(20-14-28)47-33-10-5-4-6-11-33)26-39-38(42-37)40-30-15-17-31(18-16-30)44-23-21-43(2)22-24-44/h3-20,26H,1,21-25,27H2,2H3,(H2,39,40,41,42)
• InChIKey: JFWXHKLSZTZMEP-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 167597220) is 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The InChIKey is JFWXHKLSZTZMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O3/c1-3-32(45)25-29-9-7-8-12-35(29)41-37-36(46-27-28-13-19-34(20-14-28)47-33-10-5-4-6-11-33)26-39-38(42-37)40-30-15-17-31(18-16-30)44-23-21-43(2)22-24-44/h3-20,26H,1,21-25,27H2,2H3,(H2,39,40,41,42).

What are the key properties of 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 626.76 g/mol, XLogP of 7.38, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[(4-phenoxyphenyl)methoxy]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 167597220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).