N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide

C22H23F3N6O4S — CID 87347430

IUPACN-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide
SMILESNc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4ccc(NC(=O)C(F)(F)F)cc4)CC3)cccc2n1
InChIInChI=1S/C22H23F3N6O4S/c23-22(24,25)20(32)28-14-4-6-15(7-5-14)36(33,34)31-10-8-13(9-11-31)12-35-17-3-1-2-16-18(17)19(26)30-21(27)29-16/h1-7,13H,8-12H2,(H,28,32)(H4,26,27,29,30)
InChIKeyRQJNCCPYYDSINX-UHFFFAOYSA-N
MW524.53 g/mol
LogP2.77
Rot. Bonds6

About N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide

N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide (PubChem CID 87347430) has the molecular formula C22H23F3N6O4S and a molecular weight of 524.53 g/mol. Its IUPAC name is N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide
PubChem CID87347430
Molecular FormulaC22H23F3N6O4S
Molecular Weight524.53 g/mol
Exact Mass524.15
IUPAC NameN-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide
SMILESNc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4ccc(NC(=O)C(F)(F)F)cc4)CC3)cccc2n1
InChIInChI=1S/C22H23F3N6O4S/c23-22(24,25)20(32)28-14-4-6-15(7-5-14)36(33,34)31-10-8-13(9-11-31)12-35-17-3-1-2-16-18(17)19(26)30-21(27)29-16/h1-7,13H,8-12H2,(H,28,32)(H4,26,27,29,30)
InChIKeyRQJNCCPYYDSINX-UHFFFAOYSA-N
XLogP2.77
TPSA153.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

5-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 25002763
1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 67302115
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-(piperidin-4-ylmethyl)piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 50997768
5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 67301832
N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide
CID 122549445
2,2,2-trifluoro-N-(4-piperazin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 122528792
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108559105
N-[4-(4-quinoxalin-2-yloxypiperidin-1-yl)sulfonylphenyl]acetamide
CID 90560100

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide (CID 87347430) is N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide is Nc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4ccc(NC(=O)C(F)(F)F)cc4)CC3)cccc2n1.
What is the InChIKey of N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is RQJNCCPYYDSINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O4S/c23-22(24,25)20(32)28-14-4-6-15(7-5-14)36(33,34)31-10-8-13(9-11-31)12-35-17-3-1-2-16-18(17)19(26)30-21(27)29-16/h1-7,13H,8-12H2,(H,28,32)(H4,26,27,29,30).
What are the key properties of N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide?
N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 524.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87347430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).