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

C23H19FN6O2 — CID 10274283

IUPAC2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(Nc3ccc(F)cc3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OC
InChIInChI=1S/C23H19FN6O2/c1-31-20-10-17-19(11-21(20)32-2)28-23(27-15-5-3-14(24)4-6-15)29-22(17)26-16-7-8-18-13(9-16)12-25-30-18/h3-12H,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJWSQALQGJSAXFP-UHFFFAOYSA-N
MW430.44 g/mol
LogP5.15
Rot. Bonds6

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

2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine (PubChem CID 10274283) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
PubChem CID10274283
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(Nc3ccc(F)cc3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OC
InChIInChI=1S/C23H19FN6O2/c1-31-20-10-17-19(11-21(20)32-2)28-23(27-15-5-3-14(24)4-6-15)29-22(17)26-16-7-8-18-13(9-16)12-25-30-18/h3-12H,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJWSQALQGJSAXFP-UHFFFAOYSA-N
XLogP5.15
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The IUPAC name of 2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine (CID 10274283) is 2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The canonical SMILES for 2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine is COc1cc2nc(Nc3ccc(F)cc3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OC.
What is the InChIKey of 2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
The InChIKey is JWSQALQGJSAXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c1-31-20-10-17-19(11-21(20)32-2)28-23(27-15-5-3-14(24)4-6-15)29-22(17)26-16-7-8-18-13(9-16)12-25-30-18/h3-12H,1-2H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine?
2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine has a molecular weight of 430.44 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-4-N-(1H-indazol-5-yl)-6,7-dimethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 10274283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).