2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine

C24H21FN6O2 — CID 68703164

IUPAC2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(NCc3ccccc3F)nc(Nc3ccc4[nH]ncc4c3)c2cc1OC
InChIInChI=1S/C24H21FN6O2/c1-32-21-10-17-20(11-22(21)33-2)29-24(26-12-14-5-3-4-6-18(14)25)30-23(17)28-16-7-8-19-15(9-16)13-27-31-19/h3-11,13H,12H2,1-2H3,(H,27,31)(H2,26,28,29,30)
InChIKeyVOIKXZJGANQCQX-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.02
Rot. Bonds7

About 2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine

2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine (PubChem CID 68703164) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
PubChem CID68703164
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(NCc3ccccc3F)nc(Nc3ccc4[nH]ncc4c3)c2cc1OC
InChIInChI=1S/C24H21FN6O2/c1-32-21-10-17-20(11-22(21)33-2)29-24(26-12-14-5-3-4-6-18(14)25)30-23(17)28-16-7-8-19-15(9-16)13-27-31-19/h3-11,13H,12H2,1-2H3,(H,27,31)(H2,26,28,29,30)
InChIKeyVOIKXZJGANQCQX-UHFFFAOYSA-N
XLogP5.02
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The IUPAC name of 2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine (CID 68703164) is 2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine is COc1cc2nc(NCc3ccccc3F)nc(Nc3ccc4[nH]ncc4c3)c2cc1OC.
What is the InChIKey of 2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The InChIKey is VOIKXZJGANQCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-32-21-10-17-20(11-22(21)33-2)29-24(26-12-14-5-3-4-6-18(14)25)30-23(17)28-16-7-8-19-15(9-16)13-27-31-19/h3-11,13H,12H2,1-2H3,(H,27,31)(H2,26,28,29,30).
What are the key properties of 2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine has a molecular weight of 444.47 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-fluorophenyl)methyl]-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 68703164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).