4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine

C27H28N10O2 — CID 138502982

About 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine

4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine (PubChem CID 138502982) has the molecular formula C27H28N10O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine
• PubChem CID: 138502982
• Molecular Formula: C27H28N10O2
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine
• SMILES: C=N/C(=C\c1nncn1C)Oc1ccc(Nc2ncnc3ccc(NC4=NC5(CO4)CN(C)C5)cc23)cc1C
• InChI: InChI=1S/C27H28N10O2/c1-17-9-18(6-8-22(17)39-24(28-2)11-23-35-31-16-37(23)4)32-25-20-10-19(5-7-21(20)29-15-30-25)33-26-34-27(14-38-26)12-36(3)13-27/h5-11,15-16H,2,12-14H2,1,3-4H3,(H,33,34)(H,29,30,32)/b24-11+
• InChIKey: XEZLTXNIKGYXDJ-BHGWPJFGSA-N
• XLogP: 3.37
• TPSA: 126.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine?

The IUPAC name of 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine (CID 138502982) is 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine.

What is the SMILES notation for 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine?

The canonical SMILES for 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine is C=N/C(=C\c1nncn1C)Oc1ccc(Nc2ncnc3ccc(NC4=NC5(CO4)CN(C)C5)cc23)cc1C.

What is the InChIKey of 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine?

The InChIKey is XEZLTXNIKGYXDJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C27H28N10O2/c1-17-9-18(6-8-22(17)39-24(28-2)11-23-35-31-16-37(23)4)32-25-20-10-19(5-7-21(20)29-15-30-25)33-26-34-27(14-38-26)12-36(3)13-27/h5-11,15-16H,2,12-14H2,1,3-4H3,(H,33,34)(H,29,30,32)/b24-11+.

What are the key properties of 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine?

4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine has a molecular weight of 524.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 138502982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).