2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C28H26F6N6 — CID 22030491

IUPAC2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCN1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C28H26F6N6/c1-39-13-15-40(16-14-39)12-10-24-37-23-17-18(25-22(28(32,33)34)3-2-11-35-25)4-9-21(23)26(38-24)36-20-7-5-19(6-8-20)27(29,30)31/h2-9,11,17H,10,12-16H2,1H3,(H,36,37,38)
InChIKeyOWLLSGFJYYCLLN-UHFFFAOYSA-N
MW560.55 g/mol
LogP6.26
Rot. Bonds6

About 2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030491) has the molecular formula C28H26F6N6 and a molecular weight of 560.55 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030491
Molecular FormulaC28H26F6N6
Molecular Weight560.55 g/mol
Exact Mass560.21
IUPAC Name2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCN1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C28H26F6N6/c1-39-13-15-40(16-14-39)12-10-24-37-23-17-18(25-22(28(32,33)34)3-2-11-35-25)4-9-21(23)26(38-24)36-20-7-5-19(6-8-20)27(29,30)31/h2-9,11,17H,10,12-16H2,1H3,(H,36,37,38)
InChIKeyOWLLSGFJYYCLLN-UHFFFAOYSA-N
XLogP6.26
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030491) is 2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CN1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is OWLLSGFJYYCLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N6/c1-39-13-15-40(16-14-39)12-10-24-37-23-17-18(25-22(28(32,33)34)3-2-11-35-25)4-9-21(23)26(38-24)36-20-7-5-19(6-8-20)27(29,30)31/h2-9,11,17H,10,12-16H2,1H3,(H,36,37,38).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 560.55 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).