2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine

C35H34FN7O2 — CID 25013867

IUPAC2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C35H34FN7O2/c1-42-12-14-43(15-13-42)16-17-45-33-20-28-31(21-32(33)44-2)39-34(24-8-10-27(29(36)19-24)23-6-4-3-5-7-23)40-35(28)38-26-9-11-30-25(18-26)22-37-41-30/h3-11,18-22H,12-17H2,1-2H3,(H,37,41)(H,38,39,40)
InChIKeyOWCSOONUBWZLEZ-UHFFFAOYSA-N
MW603.70 g/mol
LogP6.36
Rot. Bonds9

About 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine

2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine (PubChem CID 25013867) has the molecular formula C35H34FN7O2 and a molecular weight of 603.70 g/mol. Its IUPAC name is 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine.

Molecular Properties

Compound Name2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
PubChem CID25013867
Molecular FormulaC35H34FN7O2
Molecular Weight603.70 g/mol
Exact Mass603.28
IUPAC Name2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCCN1CCN(C)CC1
InChIInChI=1S/C35H34FN7O2/c1-42-12-14-43(15-13-42)16-17-45-33-20-28-31(21-32(33)44-2)39-34(24-8-10-27(29(36)19-24)23-6-4-3-5-7-23)40-35(28)38-26-9-11-30-25(18-26)22-37-41-30/h3-11,18-22H,12-17H2,1-2H3,(H,37,41)(H,38,39,40)
InChIKeyOWCSOONUBWZLEZ-UHFFFAOYSA-N
XLogP6.36
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
The IUPAC name of 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine (CID 25013867) is 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine.
What is the SMILES notation for 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
The canonical SMILES for 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine is COc1cc2nc(-c3ccc(-c4ccccc4)c(F)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCCN1CCN(C)CC1.
What is the InChIKey of 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
The InChIKey is OWCSOONUBWZLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O2/c1-42-12-14-43(15-13-42)16-17-45-33-20-28-31(21-32(33)44-2)39-34(24-8-10-27(29(36)19-24)23-6-4-3-5-7-23)40-35(28)38-26-9-11-30-25(18-26)22-37-41-30/h3-11,18-22H,12-17H2,1-2H3,(H,37,41)(H,38,39,40).
What are the key properties of 2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine?
2-(3-fluoro-4-phenylphenyl)-N-(1H-indazol-5-yl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine has a molecular weight of 603.70 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine is sourced from PubChem (CID 25013867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).