(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

C28H28ClN7O2 — CID 42602132

About (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 42602132) has the molecular formula C28H28ClN7O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 42602132
• Molecular Formula: C28H28ClN7O2
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.20
• IUPAC Name: (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1
• InChI: InChI=1S/C28H28ClN7O2/c1-36(2)14-6-10-28(37)35-21-9-5-8-20(15-21)33-26-17-27(32-19-31-26)34-22-11-12-25(24(29)16-22)38-18-23-7-3-4-13-30-23/h3-13,15-17,19H,14,18H2,1-2H3,(H,35,37)(H2,31,32,33,34)/b10-6+
• InChIKey: IJWQVCTZFAJGBQ-UXBLZVDNSA-N
• XLogP: 5.65
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (CID 42602132) is (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1.

What is the InChIKey of (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is IJWQVCTZFAJGBQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C28H28ClN7O2/c1-36(2)14-6-10-28(37)35-21-9-5-8-20(15-21)33-26-17-27(32-19-31-26)34-22-11-12-25(24(29)16-22)38-18-23-7-3-4-13-30-23/h3-13,15-17,19H,14,18H2,1-2H3,(H,35,37)(H2,31,32,33,34)/b10-6+.

What are the key properties of (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 530.03 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 42602132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).