1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C29H28F3N7O3 — CID 155206387

About 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 155206387) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
• PubChem CID: 155206387
• Molecular Formula: C29H28F3N7O3
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.22
• IUPAC Name: 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
• SMILES: O=C(NCc1ccc(C(F)(F)F)nc1)Nc1ccc(Oc2ncnc3cc(N4CCN(C5COC5)CC4)ccc23)cc1
• InChI: InChI=1S/C29H28F3N7O3/c30-29(31,32)26-8-1-19(14-33-26)15-34-28(40)37-20-2-5-23(6-3-20)42-27-24-7-4-21(13-25(24)35-18-36-27)38-9-11-39(12-10-38)22-16-41-17-22/h1-8,13-14,18,22H,9-12,15-17H2,(H2,34,37,40)
• InChIKey: LCLDRSSLVZPGGK-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

The IUPAC name of 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 155206387) is 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

What is the SMILES notation for 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

The canonical SMILES for 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)nc1)Nc1ccc(Oc2ncnc3cc(N4CCN(C5COC5)CC4)ccc23)cc1.

What is the InChIKey of 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

The InChIKey is LCLDRSSLVZPGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c30-29(31,32)26-8-1-19(14-33-26)15-34-28(40)37-20-2-5-23(6-3-20)42-27-24-7-4-21(13-25(24)35-18-36-27)38-9-11-39(12-10-38)22-16-41-17-22/h1-8,13-14,18,22H,9-12,15-17H2,(H2,34,37,40).

What are the key properties of 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?

1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 579.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 155206387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).