[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

C22H21F4N5O2 — CID 67302117

IUPAC[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESNc1nc(N)c2c(OCC3CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)cccc2n1
InChIInChI=1S/C22H21F4N5O2/c23-18-13(3-1-4-14(18)22(24,25)26)20(32)31-9-7-12(8-10-31)11-33-16-6-2-5-15-17(16)19(27)30-21(28)29-15/h1-6,12H,7-11H2,(H4,27,28,29,30)
InChIKeyCWADTQUHYQZXJH-UHFFFAOYSA-N
MW463.44 g/mol
LogP3.88
Rot. Bonds4

About [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 67302117) has the molecular formula C22H21F4N5O2 and a molecular weight of 463.44 g/mol. Its IUPAC name is [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID67302117
Molecular FormulaC22H21F4N5O2
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Name[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESNc1nc(N)c2c(OCC3CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)cccc2n1
InChIInChI=1S/C22H21F4N5O2/c23-18-13(3-1-4-14(18)22(24,25)26)20(32)31-9-7-12(8-10-31)11-33-16-6-2-5-15-17(16)19(27)30-21(28)29-15/h1-6,12H,7-11H2,(H4,27,28,29,30)
InChIKeyCWADTQUHYQZXJH-UHFFFAOYSA-N
XLogP3.88
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 25002416
1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 67302115
[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 67302160
tert-butyl 4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidine-1-carboxylate
CID 66924145
1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one
CID 67301583
(6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone
CID 123782065
5-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 67302380
5-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 25002763
N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide
CID 87347430
[4-(ethylaminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 84587279
[2-fluoro-3-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 79885733
5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 25007785

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 67302117) is [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is Nc1nc(N)c2c(OCC3CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)cccc2n1.
What is the InChIKey of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is CWADTQUHYQZXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O2/c23-18-13(3-1-4-14(18)22(24,25)26)20(32)31-9-7-12(8-10-31)11-33-16-6-2-5-15-17(16)19(27)30-21(28)29-15/h1-6,12H,7-11H2,(H4,27,28,29,30).
What are the key properties of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 463.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 67302117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).