2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

C28H26F6N6O — CID 10460783

IUPAC2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(COCCN3CCCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C28H26F6N6O/c29-27(30,31)21-5-4-10-35-25(21)18-6-8-20-22(15-18)38-24(17-41-14-13-40-11-2-1-3-12-40)39-26(20)37-19-7-9-23(36-16-19)28(32,33)34/h4-10,15-16H,1-3,11-14,17H2,(H,37,38,39)
InChIKeyDIRMJCCBQGSCJS-UHFFFAOYSA-N
MW576.55 g/mol
LogP6.87
Rot. Bonds8

About 2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 10460783) has the molecular formula C28H26F6N6O and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID10460783
Molecular FormulaC28H26F6N6O
Molecular Weight576.55 g/mol
Exact Mass576.21
IUPAC Name2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(COCCN3CCCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C28H26F6N6O/c29-27(30,31)21-5-4-10-35-25(21)18-6-8-20-22(15-18)38-24(17-41-14-13-40-11-2-1-3-12-40)39-26(20)37-19-7-9-23(36-16-19)28(32,33)34/h4-10,15-16H,1-3,11-14,17H2,(H,37,38,39)
InChIKeyDIRMJCCBQGSCJS-UHFFFAOYSA-N
XLogP6.87
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 10460783) is 2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(COCCN3CCCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1.
What is the InChIKey of 2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is DIRMJCCBQGSCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N6O/c29-27(30,31)21-5-4-10-35-25(21)18-6-8-20-22(15-18)38-24(17-41-14-13-40-11-2-1-3-12-40)39-26(20)37-19-7-9-23(36-16-19)28(32,33)34/h4-10,15-16H,1-3,11-14,17H2,(H,37,38,39).
What are the key properties of 2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 576.55 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperidin-1-ylethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10460783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).