N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide

C31H33ClFN7O3 — CID 11650159

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide (PubChem CID 11650159) has the molecular formula C31H33ClFN7O3 and a molecular weight of 606.10 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide
• PubChem CID: 11650159
• Molecular Formula: C31H33ClFN7O3
• Molecular Weight: 606.10 g/mol
• Exact Mass: 605.23
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide
• SMILES: CN1CCN(CC(=O)NCCC(=O)Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
• InChI: InChI=1S/C31H33ClFN7O3/c1-39-11-13-40(14-12-39)18-30(42)34-10-9-29(41)37-23-5-7-27-25(16-23)31(36-20-35-27)38-24-6-8-28(26(32)17-24)43-19-21-3-2-4-22(33)15-21/h2-8,15-17,20H,9-14,18-19H2,1H3,(H,34,42)(H,37,41)(H,35,36,38)
• InChIKey: UBAACUHVTIRXQF-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.10
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide (CID 11650159) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide is CN1CCN(CC(=O)NCCC(=O)Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide?

The InChIKey is UBAACUHVTIRXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN7O3/c1-39-11-13-40(14-12-39)18-30(42)34-10-9-29(41)37-23-5-7-27-25(16-23)31(36-20-35-27)38-24-6-8-28(26(32)17-24)43-19-21-3-2-4-22(33)15-21/h2-8,15-17,20H,9-14,18-19H2,1H3,(H,34,42)(H,37,41)(H,35,36,38).

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide has a molecular weight of 606.10 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 11650159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).