N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C31H33N7O3 — CID 155432598

About N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155432598) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 155432598
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1ccc(O)cc1
• InChI: InChI=1S/C31H33N7O3/c1-3-29(40)34-26-6-4-5-7-27(26)35-30-28(41-21-22-8-14-25(39)15-9-22)20-32-31(36-30)33-23-10-12-24(13-11-23)38-18-16-37(2)17-19-38/h3-15,20,39H,1,16-19,21H2,2H3,(H,34,40)(H2,32,33,35,36)
• InChIKey: MEJGIWLTUNCREO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 114.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
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 N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155432598) is N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1ccc(O)cc1.

What is the InChIKey of N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is MEJGIWLTUNCREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-3-29(40)34-26-6-4-5-7-27(26)35-30-28(41-21-22-8-14-25(39)15-9-22)20-32-31(36-30)33-23-10-12-24(13-11-23)38-18-16-37(2)17-19-38/h3-15,20,39H,1,16-19,21H2,2H3,(H,34,40)(H2,32,33,35,36).

What are the key properties of N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 551.65 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155432598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).