N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide

C27H31ClFN5O3 — CID 66936959

About N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide (PubChem CID 66936959) has the molecular formula C27H31ClFN5O3 and a molecular weight of 528.03 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide
• PubChem CID: 66936959
• Molecular Formula: C27H31ClFN5O3
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.21
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide
• SMILES: CC(C)N(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@@H]1CCCO1
• InChI: InChI=1S/C27H31ClFN5O3/c1-17(2)34(3)10-4-7-26(35)33-24-13-20-23(14-25(24)37-15-19-6-5-11-36-19)30-16-31-27(20)32-18-8-9-22(29)21(28)12-18/h4,7-9,12-14,16-17,19H,5-6,10-11,15H2,1-3H3,(H,33,35)(H,30,31,32)/t19-/m0/s1
• InChIKey: OPGOUSYGJFPHDX-IBGZPJMESA-N
• XLogP: 5.56
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
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 N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide (CID 66936959) is N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide is CC(C)N(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@@H]1CCCO1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide?

The InChIKey is OPGOUSYGJFPHDX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31ClFN5O3/c1-17(2)34(3)10-4-7-26(35)33-24-13-20-23(14-25(24)37-15-19-6-5-11-36-19)30-16-31-27(20)32-18-8-9-22(29)21(28)12-18/h4,7-9,12-14,16-17,19H,5-6,10-11,15H2,1-3H3,(H,33,35)(H,30,31,32)/t19-/m0/s1.

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide has a molecular weight of 528.03 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-oxolan-2-yl]methoxy]quinazolin-6-yl]-4-[methyl(propan-2-yl)amino]but-2-enamide is sourced from PubChem (CID 66936959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).