2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C26H21F6N5O2S — CID 90987128

IUPAC2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESO=S1(=O)CCNCC1Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C26H21F6N5O2S/c27-25(28,29)16-4-6-17(7-5-16)35-24-19-8-3-15(23-20(26(30,31)32)2-1-9-34-23)12-21(19)36-22(37-24)13-18-14-33-10-11-40(18,38)39/h1-9,12,18,33H,10-11,13-14H2,(H,35,36,37)
InChIKeyWXEHHQXYBAWDAQ-UHFFFAOYSA-N
MW581.54 g/mol
LogP5.40
Rot. Bonds5

About 2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 90987128) has the molecular formula C26H21F6N5O2S and a molecular weight of 581.54 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID90987128
Molecular FormulaC26H21F6N5O2S
Molecular Weight581.54 g/mol
Exact Mass581.13
IUPAC Name2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESO=S1(=O)CCNCC1Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C26H21F6N5O2S/c27-25(28,29)16-4-6-17(7-5-16)35-24-19-8-3-15(23-20(26(30,31)32)2-1-9-34-23)12-21(19)36-22(37-24)13-18-14-33-10-11-40(18,38)39/h1-9,12,18,33H,10-11,13-14H2,(H,35,36,37)
InChIKeyWXEHHQXYBAWDAQ-UHFFFAOYSA-N
XLogP5.40
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ngd-8243
CID 11247522
5-(5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl)pyridine-3-sulfonamide
CID 51030730
N-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)quinolin-7-amine
CID 10248318
6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
2-(ethoxymethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 9983112
(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
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391406
N-[2,6-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391672
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391693

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 90987128) is 2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is O=S1(=O)CCNCC1Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is WXEHHQXYBAWDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N5O2S/c27-25(28,29)16-4-6-17(7-5-16)35-24-19-8-3-15(23-20(26(30,31)32)2-1-9-34-23)12-21(19)36-22(37-24)13-18-14-33-10-11-40(18,38)39/h1-9,12,18,33H,10-11,13-14H2,(H,35,36,37).
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 581.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 90987128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).