8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione

C24H21F2N5O2S — CID 166120816

IUPAC8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione
SMILESCC(C)n1c(=O)c(=O)sc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc21
InChIInChI=1S/C24H21F2N5O2S/c1-12(2)31-19-9-15(8-17(25)21(19)34-23(33)22(31)32)20-18(26)11-28-24(30-20)29-16-4-3-14-10-27-6-5-13(14)7-16/h3-4,7-9,11-12,27H,5-6,10H2,1-2H3,(H,28,29,30)
InChIKeyIGPVAJJHBLBVCA-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.13
Rot. Bonds4

About 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione

8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione (PubChem CID 166120816) has the molecular formula C24H21F2N5O2S and a molecular weight of 481.53 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione.

Molecular Properties

Compound Name8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione
PubChem CID166120816
Molecular FormulaC24H21F2N5O2S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione
SMILESCC(C)n1c(=O)c(=O)sc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc21
InChIInChI=1S/C24H21F2N5O2S/c1-12(2)31-19-9-15(8-17(25)21(19)34-23(33)22(31)32)20-18(26)11-28-24(30-20)29-16-4-3-14-10-27-6-5-13(14)7-16/h3-4,7-9,11-12,27H,5-6,10H2,1-2H3,(H,28,29,30)
InChIKeyIGPVAJJHBLBVCA-UHFFFAOYSA-N
XLogP4.13
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione with MolForge

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Related Compounds

8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139410007
N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 139410003
6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-8-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139410014
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzothiazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 166121036
6-[2-[[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzothiazine-2,3-dione
CID 166120862
8-fluoro-4-propan-2-yl-6-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-benzoxazin-3-one
CID 139409794
N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 139409751
N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethoxy)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 139409664
N-[4-(8-cyclopropyl-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 163440727
4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carbonitrile
CID 166120511
N-[5-fluoro-4-[7-(fluoromethyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine
CID 145344063
5-fluoro-7-[5-fluoro-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyrimidin-4-yl]-1-propan-2-yl-2,4-dihydroquinolin-3-one
CID 166121117

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione?
The IUPAC name of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione (CID 166120816) is 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione.
What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione?
The canonical SMILES for 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione is CC(C)n1c(=O)c(=O)sc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc21.
What is the InChIKey of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione?
The InChIKey is IGPVAJJHBLBVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2S/c1-12(2)31-19-9-15(8-17(25)21(19)34-23(33)22(31)32)20-18(26)11-28-24(30-20)29-16-4-3-14-10-27-6-5-13(14)7-16/h3-4,7-9,11-12,27H,5-6,10H2,1-2H3,(H,28,29,30).
What are the key properties of 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione?
8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione has a molecular weight of 481.53 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione is sourced from PubChem (CID 166120816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).