2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine

C29H32FN5O2 — CID 67864600

IUPAC2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine
SMILESCc1cc(F)ccc1Nc1nc(Nc2ccccc2C)c2cccc(OCCCN3CCOCC3)c2n1
InChIInChI=1S/C29H32FN5O2/c1-20-7-3-4-9-24(20)31-28-23-8-5-10-26(37-16-6-13-35-14-17-36-18-15-35)27(23)33-29(34-28)32-25-12-11-22(30)19-21(25)2/h3-5,7-12,19H,6,13-18H2,1-2H3,(H2,31,32,33,34)
InChIKeyOQOFUQHTZVHPDB-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.97
Rot. Bonds9

About 2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine

2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine (PubChem CID 67864600) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine
PubChem CID67864600
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine
SMILESCc1cc(F)ccc1Nc1nc(Nc2ccccc2C)c2cccc(OCCCN3CCOCC3)c2n1
InChIInChI=1S/C29H32FN5O2/c1-20-7-3-4-9-24(20)31-28-23-8-5-10-26(37-16-6-13-35-14-17-36-18-15-35)27(23)33-29(34-28)32-25-12-11-22(30)19-21(25)2/h3-5,7-12,19H,6,13-18H2,1-2H3,(H2,31,32,33,34)
InChIKeyOQOFUQHTZVHPDB-UHFFFAOYSA-N
XLogP5.97
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine (CID 67864600) is 2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine is Cc1cc(F)ccc1Nc1nc(Nc2ccccc2C)c2cccc(OCCCN3CCOCC3)c2n1.
What is the InChIKey of 2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine?
The InChIKey is OQOFUQHTZVHPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-20-7-3-4-9-24(20)31-28-23-8-5-10-26(37-16-6-13-35-14-17-36-18-15-35)27(23)33-29(34-28)32-25-12-11-22(30)19-21(25)2/h3-5,7-12,19H,6,13-18H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine?
2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine has a molecular weight of 501.61 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluoro-2-methylphenyl)-4-N-(2-methylphenyl)-8-(3-morpholin-4-ylpropoxy)quinazoline-2,4-diamine is sourced from PubChem (CID 67864600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).