(2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol

C25H21F6N5O2 — CID 142908861

IUPAC(2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol
SMILESCOCCNC(O)c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C25H21F6N5O2/c1-38-12-11-33-23(37)22-35-19-13-14(20-18(25(29,30)31)3-2-10-32-20)4-9-17(19)21(36-22)34-16-7-5-15(6-8-16)24(26,27)28/h2-10,13,23,33,37H,11-12H2,1H3,(H,34,35,36)
InChIKeyTXJUAKRSIOFEMY-UHFFFAOYSA-N
MW537.46 g/mol
LogP5.70
Rot. Bonds8

About (2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol

(2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol (PubChem CID 142908861) has the molecular formula C25H21F6N5O2 and a molecular weight of 537.46 g/mol. Its IUPAC name is (2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol.

Molecular Properties

Compound Name(2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol
PubChem CID142908861
Molecular FormulaC25H21F6N5O2
Molecular Weight537.46 g/mol
Exact Mass537.16
IUPAC Name(2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol
SMILESCOCCNC(O)c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C25H21F6N5O2/c1-38-12-11-33-23(37)22-35-19-13-14(20-18(25(29,30)31)3-2-10-32-20)4-9-17(19)21(36-22)34-16-7-5-15(6-8-16)24(26,27)28/h2-10,13,23,33,37H,11-12H2,1H3,(H,34,35,36)
InChIKeyTXJUAKRSIOFEMY-UHFFFAOYSA-N
XLogP5.70
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol with MolForge

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Related Compounds

Ngd-8243
CID 11247522
N-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)quinolin-7-amine
CID 10248318
4-Anilinopyrimido[5,4-d]pyrimidine deriv. 6g
CID 5328348
N-(4-{[(2-Methoxyethyl)amino]methyl}phenyl)-6-(Pyridin-4-Yl)quinazolin-2-Amine
CID 70702306
2-(ethoxymethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 9983112
2-(benzyloxymethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 9985117
(5-Trifluoromethylpyridin-2-yl)-[7-(3-trifluoromethylpyridin-2-yl)quinazolin-4-yl]amine
CID 10238224
2-methyl-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 10238413
2-(methoxymethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 10367774
2-(isopropoxymethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030052
2-((2,6-dimethylmorpholino)methyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030066
2-(isopropoxymethyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(6-(trifluoromethyl)pyridin-3-yl)quinazolin-4-amine
CID 22030187

Frequently Asked Questions

What is the IUPAC name of (2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol?
The IUPAC name of (2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol (CID 142908861) is (2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol.
What is the SMILES notation for (2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol?
The canonical SMILES for (2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol is COCCNC(O)c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of (2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol?
The InChIKey is TXJUAKRSIOFEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5O2/c1-38-12-11-33-23(37)22-35-19-13-14(20-18(25(29,30)31)3-2-10-32-20)4-9-17(19)21(36-22)34-16-7-5-15(6-8-16)24(26,27)28/h2-10,13,23,33,37H,11-12H2,1H3,(H,34,35,36).
What are the key properties of (2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol?
(2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol has a molecular weight of 537.46 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyethylamino)-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methanol is sourced from PubChem (CID 142908861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).