1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone

C27H33FN6O3 — CID 118046597

About 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone

1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone (PubChem CID 118046597) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
• PubChem CID: 118046597
• Molecular Formula: C27H33FN6O3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26
• IUPAC Name: 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
• SMILES: COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCNC4)C[C@@H]3c3ccccc3)nc2c(F)c1OC
• InChI: InChI=1S/C27H33FN6O3/c1-36-21-14-19-24(23(28)25(21)37-2)31-27(32-26(19)29)34-12-11-33(16-20(34)18-8-4-3-5-9-18)22(35)13-17-7-6-10-30-15-17/h3-5,8-9,14,17,20,30H,6-7,10-13,15-16H2,1-2H3,(H2,29,31,32)/t17-,20+/m0/s1
• InChIKey: ORVQFBCZHRZWTP-FXAWDEMLSA-N
• XLogP: 3.15
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone?

The IUPAC name of 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone (CID 118046597) is 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone.

What is the SMILES notation for 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone?

The canonical SMILES for 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone is COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCCNC4)C[C@@H]3c3ccccc3)nc2c(F)c1OC.

What is the InChIKey of 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone?

The InChIKey is ORVQFBCZHRZWTP-FXAWDEMLSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-36-21-14-19-24(23(28)25(21)37-2)31-27(32-26(19)29)34-12-11-33(16-20(34)18-8-4-3-5-9-18)22(35)13-17-7-6-10-30-15-17/h3-5,8-9,14,17,20,30H,6-7,10-13,15-16H2,1-2H3,(H2,29,31,32)/t17-,20+/m0/s1.

What are the key properties of 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone?

1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone has a molecular weight of 508.60 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone is sourced from PubChem (CID 118046597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).