2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C23H17F6N5 — CID 22030332

IUPAC2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCNCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H17F6N5/c1-30-12-19-33-18-11-13(20-17(23(27,28)29)3-2-10-31-20)4-9-16(18)21(34-19)32-15-7-5-14(6-8-15)22(24,25)26/h2-11,30H,12H2,1H3,(H,32,33,34)
InChIKeyPPCJYXSWSWBJEU-UHFFFAOYSA-N
MW477.41 g/mol
LogP6.19
Rot. Bonds5

About 2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030332) has the molecular formula C23H17F6N5 and a molecular weight of 477.41 g/mol. Its IUPAC name is 2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030332
Molecular FormulaC23H17F6N5
Molecular Weight477.41 g/mol
Exact Mass477.14
IUPAC Name2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCNCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H17F6N5/c1-30-12-19-33-18-11-13(20-17(23(27,28)29)3-2-10-31-20)4-9-16(18)21(34-19)32-15-7-5-14(6-8-15)22(24,25)26/h2-11,30H,12H2,1H3,(H,32,33,34)
InChIKeyPPCJYXSWSWBJEU-UHFFFAOYSA-N
XLogP6.19
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030332) is 2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CNCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is PPCJYXSWSWBJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N5/c1-30-12-19-33-18-11-13(20-17(23(27,28)29)3-2-10-31-20)4-9-16(18)21(34-19)32-15-7-5-14(6-8-15)22(24,25)26/h2-11,30H,12H2,1H3,(H,32,33,34).
What are the key properties of 2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 477.41 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).