(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide

C28H32ClFN6O2 — CID 22989499

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide (PubChem CID 22989499) has the molecular formula C28H32ClFN6O2 and a molecular weight of 539.06 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide
• PubChem CID: 22989499
• Molecular Formula: C28H32ClFN6O2
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.23
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide
• SMILES: CN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)C1CCNCC1
• InChI: InChI=1S/C28H32ClFN6O2/c1-36(20-8-10-31-11-9-20)12-2-3-27(37)35-25-14-21-24(15-26(25)38-16-18-4-5-18)32-17-33-28(21)34-19-6-7-23(30)22(29)13-19/h2-3,6-7,13-15,17-18,20,31H,4-5,8-12,16H2,1H3,(H,35,37)(H,32,33,34)/b3-2+
• InChIKey: HVFUSKPPEYBMPG-NSCUHMNNSA-N
• XLogP: 5.13
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide (CID 22989499) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide is CN(C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)C1CCNCC1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide?

The InChIKey is HVFUSKPPEYBMPG-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H32ClFN6O2/c1-36(20-8-10-31-11-9-20)12-2-3-27(37)35-25-14-21-24(15-26(25)38-16-18-4-5-18)32-17-33-28(21)34-19-6-7-23(30)22(29)13-19/h2-3,6-7,13-15,17-18,20,31H,4-5,8-12,16H2,1H3,(H,35,37)(H,32,33,34)/b3-2+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide has a molecular weight of 539.06 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide is sourced from PubChem (CID 22989499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).