(E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide

C₂₇H₃₃ClN₈O₂ — CID 118475727

About (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide

(E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide (PubChem CID 118475727) has the molecular formula C₂₇H₃₃ClN₈O₂ and a molecular weight of 537.07 g/mol. Its IUPAC name is (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
• PubChem CID: 118475727
• Molecular Formula: C₂₇H₃₃ClN₈O₂
• Molecular Weight: 537.07 g/mol
• Exact Mass: 536.24
• IUPAC Name: (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)/C=C/CN)c2)n1
• InChI: InChI=1S/C27H33ClN8O2/c1-35-11-13-36(14-12-35)21-8-9-23(24(16-21)38-2)33-27-31-18-22(28)26(34-27)30-17-19-5-3-6-20(15-19)32-25(37)7-4-10-29/h3-9,15-16,18H,10-14,17,29H2,1-2H3,(H,32,37)(H2,30,31,33,34)/b7-4+
• InChIKey: MKWLDXMSFKOHMH-QPJJXVBHSA-N
• XLogP: 3.70
• TPSA: 120.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.07
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide (CID 118475727) is (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)/C=C/CN)c2)n1.

What is the InChIKey of (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?

The InChIKey is MKWLDXMSFKOHMH-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H33ClN8O2/c1-35-11-13-36(14-12-35)21-8-9-23(24(16-21)38-2)33-27-31-18-22(28)26(34-27)30-17-19-5-3-6-20(15-19)32-25(37)7-4-10-29/h3-9,15-16,18H,10-14,17,29H2,1-2H3,(H,32,37)(H2,30,31,33,34)/b7-4+.

What are the key properties of (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide?

(E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide has a molecular weight of 537.07 g/mol, XLogP of 3.70, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide is sourced from PubChem (CID 118475727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118475727 — identifiers, structure, computed properties (public domain)

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