4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide

C16H14ClF3N6OS — CID 156716422

IUPAC4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide
SMILES[H]N=S1(=O)CCN(c2nc(Cl)nc3c2cnn3-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H14ClF3N6OS/c17-15-23-13(25-4-6-28(21,27)7-5-25)12-9-22-26(14(12)24-15)11-3-1-2-10(8-11)16(18,19)20/h1-3,8-9,21H,4-7H2
InChIKeyRUANTVMRWPHXOA-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.35
Rot. Bonds2

About 4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide

4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide (PubChem CID 156716422) has the molecular formula C16H14ClF3N6OS and a molecular weight of 430.84 g/mol. Its IUPAC name is 4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide
PubChem CID156716422
Molecular FormulaC16H14ClF3N6OS
Molecular Weight430.84 g/mol
Exact Mass430.06
IUPAC Name4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide
SMILES[H]N=S1(=O)CCN(c2nc(Cl)nc3c2cnn3-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H14ClF3N6OS/c17-15-23-13(25-4-6-28(21,27)7-5-25)12-9-22-26(14(12)24-15)11-3-1-2-10(8-11)16(18,19)20/h1-3,8-9,21H,4-7H2
InChIKeyRUANTVMRWPHXOA-UHFFFAOYSA-N
XLogP3.35
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
CID 156716455
(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine
CID 156716417
3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol
CID 156716452
1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol
CID 156688623
4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46074532
2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
CID 156688644
(3R,4S)-4-[[4-(3-morpholin-4-ylazetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]oxolan-3-ol
CID 156688642
6-chloro-1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 82460127
4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 156716457
1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxamide
CID 150017906
3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one
CID 163438885
2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
CID 2380587

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide (CID 156716422) is 4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide is [H]N=S1(=O)CCN(c2nc(Cl)nc3c2cnn3-c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide?
The InChIKey is RUANTVMRWPHXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N6OS/c17-15-23-13(25-4-6-28(21,27)7-5-25)12-9-22-26(14(12)24-15)11-3-1-2-10(8-11)16(18,19)20/h1-3,8-9,21H,4-7H2.
What are the key properties of 4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide?
4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide has a molecular weight of 430.84 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide is sourced from PubChem (CID 156716422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).