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

C27H23F4N7 — CID 20626505

IUPACN-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCN1CCN(c2cccc3c(Nc4n[nH]c5c(F)cccc45)nc(-c4ccccc4C(F)(F)F)nc23)CC1
InChIInChI=1S/C27H23F4N7/c1-37-12-14-38(15-13-37)21-11-5-8-18-23(21)32-24(16-6-2-3-9-19(16)27(29,30)31)33-25(18)34-26-17-7-4-10-20(28)22(17)35-36-26/h2-11H,12-15H2,1H3,(H2,32,33,34,35,36)
InChIKeyAXEKWZMIZLCSEQ-UHFFFAOYSA-N
MW521.52 g/mol
LogP5.83
Rot. Bonds4

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

N-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 20626505) has the molecular formula C27H23F4N7 and a molecular weight of 521.52 g/mol. Its IUPAC name is N-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID20626505
Molecular FormulaC27H23F4N7
Molecular Weight521.52 g/mol
Exact Mass521.20
IUPAC NameN-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCN1CCN(c2cccc3c(Nc4n[nH]c5c(F)cccc45)nc(-c4ccccc4C(F)(F)F)nc23)CC1
InChIInChI=1S/C27H23F4N7/c1-37-12-14-38(15-13-37)21-11-5-8-18-23(21)32-24(16-6-2-3-9-19(16)27(29,30)31)33-25(18)34-26-17-7-4-10-20(28)22(17)35-36-26/h2-11H,12-15H2,1H3,(H2,32,33,34,35,36)
InChIKeyAXEKWZMIZLCSEQ-UHFFFAOYSA-N
XLogP5.83
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 55.83
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)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 20626505) is N-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is CN1CCN(c2cccc3c(Nc4n[nH]c5c(F)cccc45)nc(-c4ccccc4C(F)(F)F)nc23)CC1.
What is the InChIKey of N-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is AXEKWZMIZLCSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N7/c1-37-12-14-38(15-13-37)21-11-5-8-18-23(21)32-24(16-6-2-3-9-19(16)27(29,30)31)33-25(18)34-26-17-7-4-10-20(28)22(17)35-36-26/h2-11H,12-15H2,1H3,(H2,32,33,34,35,36).
What are the key properties of N-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(7-fluoro-1H-indazol-3-yl)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 521.52 g/mol, XLogP of 5.83, 4 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)-8-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 20626505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).