2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine

C29H32FN5O2 — CID 10255469

IUPAC2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine
SMILESCc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cc(OCCCN3CCOCC3)ccc2n1
InChIInChI=1S/C29H32FN5O2/c1-21-19-22(30)9-11-26(21)31-29-32-27-12-10-24(37-16-6-13-35-14-17-36-18-15-35)20-25(27)28(33-29)34(2)23-7-4-3-5-8-23/h3-5,7-12,19-20H,6,13-18H2,1-2H3,(H,31,32,33)
InChIKeyNYUIIUVGSHVXNZ-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.69
Rot. Bonds9

About 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine

2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine (PubChem CID 10255469) 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-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine
PubChem CID10255469
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine
SMILESCc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cc(OCCCN3CCOCC3)ccc2n1
InChIInChI=1S/C29H32FN5O2/c1-21-19-22(30)9-11-26(21)31-29-32-27-12-10-24(37-16-6-13-35-14-17-36-18-15-35)20-25(27)28(33-29)34(2)23-7-4-3-5-8-23/h3-5,7-12,19-20H,6,13-18H2,1-2H3,(H,31,32,33)
InChIKeyNYUIIUVGSHVXNZ-UHFFFAOYSA-N
XLogP5.69
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
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-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine?
The IUPAC name of 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine (CID 10255469) is 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine is Cc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cc(OCCCN3CCOCC3)ccc2n1.
What is the InChIKey of 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine?
The InChIKey is NYUIIUVGSHVXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-21-19-22(30)9-11-26(21)31-29-32-27-12-10-24(37-16-6-13-35-14-17-36-18-15-35)20-25(27)28(33-29)34(2)23-7-4-3-5-8-23/h3-5,7-12,19-20H,6,13-18H2,1-2H3,(H,31,32,33).
What are the key properties of 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine?
2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine has a molecular weight of 501.61 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 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-methyl-6-(3-morpholin-4-ylpropoxy)-4-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 10255469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).