3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal

C27H31N5O3 — CID 174055982

About 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal

3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal (PubChem CID 174055982) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal.

Molecular Properties

• Compound Name: 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal
• PubChem CID: 174055982
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal
• SMILES: Cc1cc(Nc2ncnc3ccc(N4CCN(C=CC=O)CC4)cc23)ccc1O[C@@H]1CCCOC1
• InChI: InChI=1S/C27H31N5O3/c1-20-16-21(5-8-26(20)35-23-4-2-15-34-18-23)30-27-24-17-22(6-7-25(24)28-19-29-27)32-12-10-31(11-13-32)9-3-14-33/h3,5-9,14,16-17,19,23H,2,4,10-13,15,18H2,1H3,(H,28,29,30)/t23-/m1/s1
• InChIKey: HXGKSYFPXJVFBQ-HSZRJFAPSA-N
• XLogP: 4.07
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal?

The IUPAC name of 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal (CID 174055982) is 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal.

What is the SMILES notation for 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal?

The canonical SMILES for 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal is Cc1cc(Nc2ncnc3ccc(N4CCN(C=CC=O)CC4)cc23)ccc1O[C@@H]1CCCOC1.

What is the InChIKey of 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal?

The InChIKey is HXGKSYFPXJVFBQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-20-16-21(5-8-26(20)35-23-4-2-15-34-18-23)30-27-24-17-22(6-7-25(24)28-19-29-27)32-12-10-31(11-13-32)9-3-14-33/h3,5-9,14,16-17,19,23H,2,4,10-13,15,18H2,1H3,(H,28,29,30)/t23-/m1/s1.

What are the key properties of 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal?

3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal has a molecular weight of 473.58 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-methyl-4-[(3R)-oxan-3-yl]oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-enal is sourced from PubChem (CID 174055982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).