1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone

C29H31N7O — CID 155432556

About 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone

1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone (PubChem CID 155432556) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone
• PubChem CID: 155432556
• Molecular Formula: C29H31N7O
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.26
• IUPAC Name: 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2Nc2ccccc2N)cc1
• InChI: InChI=1S/C29H31N7O/c1-20(37)21-7-9-22(10-8-21)25-19-31-29(34-28(25)33-27-6-4-3-5-26(27)30)32-23-11-13-24(14-12-23)36-17-15-35(2)16-18-36/h3-14,19H,15-18,30H2,1-2H3,(H2,31,32,33,34)
• InChIKey: YXUHUIWASPOTEY-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 99.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone (CID 155432556) is 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone is CC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2Nc2ccccc2N)cc1.

What is the InChIKey of 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone?

The InChIKey is YXUHUIWASPOTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-20(37)21-7-9-22(10-8-21)25-19-31-29(34-28(25)33-27-6-4-3-5-26(27)30)32-23-11-13-24(14-12-23)36-17-15-35(2)16-18-36/h3-14,19H,15-18,30H2,1-2H3,(H2,31,32,33,34).

What are the key properties of 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone?

1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone has a molecular weight of 493.62 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone is sourced from PubChem (CID 155432556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).