2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone

C32H43BrN6O3 — CID 165134680

About 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone

2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone (PubChem CID 165134680) has the molecular formula C32H43BrN6O3 and a molecular weight of 639.64 g/mol. Its IUPAC name is 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone
• PubChem CID: 165134680
• Molecular Formula: C32H43BrN6O3
• Molecular Weight: 639.64 g/mol
• Exact Mass: 638.26
• IUPAC Name: 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone
• SMILES: COc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCC(=O)N1CCN(CCCN2CCCCC2)CC1
• InChI: InChI=1S/C32H43BrN6O3/c1-23(25-9-7-10-26(33)19-25)34-32-27-20-29(41-3)30(21-28(27)35-24(2)36-32)42-22-31(40)39-17-15-38(16-18-39)14-8-13-37-11-5-4-6-12-37/h7,9-10,19-21,23H,4-6,8,11-18,22H2,1-3H3,(H,34,35,36)/t23-/m1/s1
• InChIKey: ASOJDYBXYJHWAB-HSZRJFAPSA-N
• XLogP: 5.28
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone (CID 165134680) is 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone is COc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCC(=O)N1CCN(CCCN2CCCCC2)CC1.

What is the InChIKey of 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone?

The InChIKey is ASOJDYBXYJHWAB-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H43BrN6O3/c1-23(25-9-7-10-26(33)19-25)34-32-27-20-29(41-3)30(21-28(27)35-24(2)36-32)42-22-31(40)39-17-15-38(16-18-39)14-8-13-37-11-5-4-6-12-37/h7,9-10,19-21,23H,4-6,8,11-18,22H2,1-3H3,(H,34,35,36)/t23-/m1/s1.

What are the key properties of 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone?

2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone has a molecular weight of 639.64 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 165134680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).