2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine

C34H27FN6O2 — CID 69492587

IUPAC2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCCn1cccc1
InChIInChI=1S/C34H27FN6O2/c1-42-31-20-30-27(19-32(31)43-16-15-41-13-5-6-14-41)34(37-25-10-12-29-24(17-25)21-36-40-29)39-33(38-30)23-9-11-26(28(35)18-23)22-7-3-2-4-8-22/h2-14,17-21H,15-16H2,1H3,(H,36,40)(H,37,38,39)
InChIKeyYMCIMCNCMXOPSD-UHFFFAOYSA-N
MW570.63 g/mol
LogP7.61
Rot. Bonds9

About 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine

2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine (PubChem CID 69492587) has the molecular formula C34H27FN6O2 and a molecular weight of 570.63 g/mol. Its IUPAC name is 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine.

Molecular Properties

Compound Name2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine
PubChem CID69492587
Molecular FormulaC34H27FN6O2
Molecular Weight570.63 g/mol
Exact Mass570.22
IUPAC Name2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCCn1cccc1
InChIInChI=1S/C34H27FN6O2/c1-42-31-20-30-27(19-32(31)43-16-15-41-13-5-6-14-41)34(37-25-10-12-29-24(17-25)21-36-40-29)39-33(38-30)23-9-11-26(28(35)18-23)22-7-3-2-4-8-22/h2-14,17-21H,15-16H2,1H3,(H,36,40)(H,37,38,39)
InChIKeyYMCIMCNCMXOPSD-UHFFFAOYSA-N
XLogP7.61
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine?
The IUPAC name of 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine (CID 69492587) is 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine.
What is the SMILES notation for 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine?
The canonical SMILES for 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine is COc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCCn1cccc1.
What is the InChIKey of 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine?
The InChIKey is YMCIMCNCMXOPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN6O2/c1-42-31-20-30-27(19-32(31)43-16-15-41-13-5-6-14-41)34(37-25-10-12-29-24(17-25)21-36-40-29)39-33(38-30)23-9-11-26(28(35)18-23)22-7-3-2-4-8-22/h2-14,17-21H,15-16H2,1H3,(H,36,40)(H,37,38,39).
What are the key properties of 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine?
2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine has a molecular weight of 570.63 g/mol, XLogP of 7.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-(2-pyrrol-1-ylethoxy)quinazolin-4-amine is sourced from PubChem (CID 69492587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).