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

C35H33FN6O2 — CID 70852770

IUPAC2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(N(C)c3ccc4[nH]ncc4c3)c2cc1OCCN1CCCC1
InChIInChI=1S/C35H33FN6O2/c1-41(26-11-13-30-25(18-26)22-37-40-30)35-28-20-33(44-17-16-42-14-6-7-15-42)32(43-2)21-31(28)38-34(39-35)24-10-12-27(29(36)19-24)23-8-4-3-5-9-23/h3-5,8-13,18-22H,6-7,14-17H2,1-2H3,(H,37,40)
InChIKeyHEHAMJJLTUKYRG-UHFFFAOYSA-N
MW588.69 g/mol
LogP7.23
Rot. Bonds9

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

2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (PubChem CID 70852770) has the molecular formula C35H33FN6O2 and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.

Molecular Properties

Compound Name2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
PubChem CID70852770
Molecular FormulaC35H33FN6O2
Molecular Weight588.69 g/mol
Exact Mass588.26
IUPAC Name2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(N(C)c3ccc4[nH]ncc4c3)c2cc1OCCN1CCCC1
InChIInChI=1S/C35H33FN6O2/c1-41(26-11-13-30-25(18-26)22-37-40-30)35-28-20-33(44-17-16-42-14-6-7-15-42)32(43-2)21-31(28)38-34(39-35)24-10-12-27(29(36)19-24)23-8-4-3-5-9-23/h3-5,8-13,18-22H,6-7,14-17H2,1-2H3,(H,37,40)
InChIKeyHEHAMJJLTUKYRG-UHFFFAOYSA-N
XLogP7.23
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 57.23
H-Bond Donors ≤ 51
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-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The IUPAC name of 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (CID 70852770) is 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.
What is the SMILES notation for 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The canonical SMILES for 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is COc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(N(C)c3ccc4[nH]ncc4c3)c2cc1OCCN1CCCC1.
What is the InChIKey of 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The InChIKey is HEHAMJJLTUKYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O2/c1-41(26-11-13-30-25(18-26)22-37-40-30)35-28-20-33(44-17-16-42-14-6-7-15-42)32(43-2)21-31(28)38-34(39-35)24-10-12-27(29(36)19-24)23-8-4-3-5-9-23/h3-5,8-13,18-22H,6-7,14-17H2,1-2H3,(H,37,40).
What are the key properties of 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine has a molecular weight of 588.69 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 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-N-methyl-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is sourced from PubChem (CID 70852770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).