2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

C30H23F6N5O — CID 10031196

IUPAC2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CCCOCc3ccccc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C30H23F6N5O/c31-29(32,33)23-8-4-14-37-27(23)20-10-12-22-24(16-20)40-26(9-5-15-42-18-19-6-2-1-3-7-19)41-28(22)39-21-11-13-25(38-17-21)30(34,35)36/h1-4,6-8,10-14,16-17H,5,9,15,18H2,(H,39,40,41)
InChIKeyKUYUOCDIYHZIHA-UHFFFAOYSA-N
MW583.54 g/mol
LogP8.02
Rot. Bonds9

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

2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 10031196) has the molecular formula C30H23F6N5O and a molecular weight of 583.54 g/mol. Its IUPAC name is 2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID10031196
Molecular FormulaC30H23F6N5O
Molecular Weight583.54 g/mol
Exact Mass583.18
IUPAC Name2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(CCCOCc3ccccc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C30H23F6N5O/c31-29(32,33)23-8-4-14-37-27(23)20-10-12-22-24(16-20)40-26(9-5-15-42-18-19-6-2-1-3-7-19)41-28(22)39-21-11-13-25(38-17-21)30(34,35)36/h1-4,6-8,10-14,16-17H,5,9,15,18H2,(H,39,40,41)
InChIKeyKUYUOCDIYHZIHA-UHFFFAOYSA-N
XLogP8.02
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 10031196) is 2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(CCCOCc3ccccc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1.
What is the InChIKey of 2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is KUYUOCDIYHZIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F6N5O/c31-29(32,33)23-8-4-14-37-27(23)20-10-12-22-24(16-20)40-26(9-5-15-42-18-19-6-2-1-3-7-19)41-28(22)39-21-11-13-25(38-17-21)30(34,35)36/h1-4,6-8,10-14,16-17H,5,9,15,18H2,(H,39,40,41).
What are the key properties of 2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 583.54 g/mol, XLogP of 8.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxypropyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10031196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).