(2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide

C29H27ClFN5O3S — CID 11642720

About (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide

(2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide (PubChem CID 11642720) has the molecular formula C29H27ClFN5O3S and a molecular weight of 580.09 g/mol. Its IUPAC name is (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide
• PubChem CID: 11642720
• Molecular Formula: C29H27ClFN5O3S
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.15
• IUPAC Name: (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide
• SMILES: C=CC(=O)N[C@@H](CCSC)C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C29H27ClFN5O3S/c1-3-27(37)36-25(11-12-40-2)29(38)35-20-7-9-24-22(14-20)28(33-17-32-24)34-21-8-10-26(23(30)15-21)39-16-18-5-4-6-19(31)13-18/h3-10,13-15,17,25H,1,11-12,16H2,2H3,(H,35,38)(H,36,37)(H,32,33,34)/t25-/m0/s1
• InChIKey: ROTSPILLFMKHAM-VWLOTQADSA-N
• XLogP: 6.11
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	6.11
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 (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide?

The IUPAC name of (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide (CID 11642720) is (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide.

What is the SMILES notation for (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide?

The canonical SMILES for (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide is C=CC(=O)N[C@@H](CCSC)C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide?

The InChIKey is ROTSPILLFMKHAM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27ClFN5O3S/c1-3-27(37)36-25(11-12-40-2)29(38)35-20-7-9-24-22(14-20)28(33-17-32-24)34-21-8-10-26(23(30)15-21)39-16-18-5-4-6-19(31)13-18/h3-10,13-15,17,25H,1,11-12,16H2,2H3,(H,35,38)(H,36,37)(H,32,33,34)/t25-/m0/s1.

What are the key properties of (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide?

(2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide has a molecular weight of 580.09 g/mol, XLogP of 6.11, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide is sourced from PubChem (CID 11642720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).