N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine

C29H26ClFN8O2 — CID 71493474

About N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine

N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine (PubChem CID 71493474) has the molecular formula C29H26ClFN8O2 and a molecular weight of 573.03 g/mol. Its IUPAC name is N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine
• PubChem CID: 71493474
• Molecular Formula: C29H26ClFN8O2
• Molecular Weight: 573.03 g/mol
• Exact Mass: 572.19
• IUPAC Name: N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine
• SMILES: ON=C1CCN(Cc2cn(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)nn2)CC1
• InChI: InChI=1S/C29H26ClFN8O2/c30-26-13-22(4-7-28(26)41-17-19-2-1-3-20(31)12-19)34-29-25-14-24(5-6-27(25)32-18-33-29)39-16-23(35-37-39)15-38-10-8-21(36-40)9-11-38/h1-7,12-14,16,18,40H,8-11,15,17H2,(H,32,33,34)
• InChIKey: VFSGHGNNDSKIQH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 113.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.03
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine?

The IUPAC name of N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine (CID 71493474) is N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine.

What is the SMILES notation for N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine?

The canonical SMILES for N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine is ON=C1CCN(Cc2cn(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)nn2)CC1.

What is the InChIKey of N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine?

The InChIKey is VFSGHGNNDSKIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN8O2/c30-26-13-22(4-7-28(26)41-17-19-2-1-3-20(31)12-19)34-29-25-14-24(5-6-27(25)32-18-33-29)39-16-23(35-37-39)15-38-10-8-21(36-40)9-11-38/h1-7,12-14,16,18,40H,8-11,15,17H2,(H,32,33,34).

What are the key properties of N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine?

N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine has a molecular weight of 573.03 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 71493474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).