N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine

C27H25F2N7 — CID 70839577

IUPACN-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2cccc3c(Nc4n[nH]c5c(F)cccc45)nc(-c4ccccc4CF)nc23)CC1
InChIInChI=1S/C27H25F2N7/c1-35-12-14-36(15-13-35)22-11-5-9-20-24(22)30-25(18-7-3-2-6-17(18)16-28)31-26(20)32-27-19-8-4-10-21(29)23(19)33-34-27/h2-11H,12-16H2,1H3,(H2,30,31,32,33,34)
InChIKeyYLUGBRSFNQOMIE-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.28
Rot. Bonds5

About N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine

N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 70839577) has the molecular formula C27H25F2N7 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine
PubChem CID70839577
Molecular FormulaC27H25F2N7
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC NameN-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2cccc3c(Nc4n[nH]c5c(F)cccc45)nc(-c4ccccc4CF)nc23)CC1
InChIInChI=1S/C27H25F2N7/c1-35-12-14-36(15-13-35)22-11-5-9-20-24(22)30-25(18-7-3-2-6-17(18)16-28)31-26(20)32-27-19-8-4-10-21(29)23(19)33-34-27/h2-11H,12-16H2,1H3,(H2,30,31,32,33,34)
InChIKeyYLUGBRSFNQOMIE-UHFFFAOYSA-N
XLogP5.28
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine (CID 70839577) is N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine is CN1CCN(c2cccc3c(Nc4n[nH]c5c(F)cccc45)nc(-c4ccccc4CF)nc23)CC1.
What is the InChIKey of N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is YLUGBRSFNQOMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7/c1-35-12-14-36(15-13-35)22-11-5-9-20-24(22)30-25(18-7-3-2-6-17(18)16-28)31-26(20)32-27-19-8-4-10-21(29)23(19)33-34-27/h2-11H,12-16H2,1H3,(H2,30,31,32,33,34).
What are the key properties of N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine?
N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 485.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-1H-indazol-3-yl)-2-[2-(fluoromethyl)phenyl]-8-(4-methylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 70839577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).