N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

C27H24F3N7 — CID 59213642

IUPACN-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCN1CCN(c2ccc3nc(-c4ccccc4C(F)(F)F)nc(Nc4n[nH]c5ccccc45)c3c2)CC1
InChIInChI=1S/C27H24F3N7/c1-36-12-14-37(15-13-36)17-10-11-22-20(16-17)25(33-26-19-7-3-5-9-23(19)34-35-26)32-24(31-22)18-6-2-4-8-21(18)27(28,29)30/h2-11,16H,12-15H2,1H3,(H2,31,32,33,34,35)
InChIKeyHXHWSHBSYYUZBA-UHFFFAOYSA-N
MW503.53 g/mol
LogP5.69
Rot. Bonds4

About N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 59213642) has the molecular formula C27H24F3N7 and a molecular weight of 503.53 g/mol. Its IUPAC name is N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID59213642
Molecular FormulaC27H24F3N7
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC NameN-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCN1CCN(c2ccc3nc(-c4ccccc4C(F)(F)F)nc(Nc4n[nH]c5ccccc45)c3c2)CC1
InChIInChI=1S/C27H24F3N7/c1-36-12-14-37(15-13-36)17-10-11-22-20(16-17)25(33-26-19-7-3-5-9-23(19)34-35-26)32-24(31-22)18-6-2-4-8-21(18)27(28,29)30/h2-11,16H,12-15H2,1H3,(H2,31,32,33,34,35)
InChIKeyHXHWSHBSYYUZBA-UHFFFAOYSA-N
XLogP5.69
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 59213642) is N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is CN1CCN(c2ccc3nc(-c4ccccc4C(F)(F)F)nc(Nc4n[nH]c5ccccc45)c3c2)CC1.
What is the InChIKey of N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is HXHWSHBSYYUZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7/c1-36-12-14-37(15-13-36)17-10-11-22-20(16-17)25(33-26-19-7-3-5-9-23(19)34-35-26)32-24(31-22)18-6-2-4-8-21(18)27(28,29)30/h2-11,16H,12-15H2,1H3,(H2,31,32,33,34,35).
What are the key properties of N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 503.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 59213642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).