8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one

C24H25F2N7OS — CID 166121027

IUPAC8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one
SMILESCC(C)N1C(=O)CSc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C24H25F2N7OS/c1-14(2)33-19-10-15(9-17(25)23(19)35-13-21(33)34)22-18(26)12-29-24(31-22)30-20-4-3-16(11-28-20)32-7-5-27-6-8-32/h3-4,9-12,14,27H,5-8,13H2,1-2H3,(H,28,29,30,31)
InChIKeyOLXJATSWSFGBJI-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.82
Rot. Bonds5

About 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one

8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one (PubChem CID 166121027) has the molecular formula C24H25F2N7OS and a molecular weight of 497.58 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one
PubChem CID166121027
Molecular FormulaC24H25F2N7OS
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one
SMILESCC(C)N1C(=O)CSc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C24H25F2N7OS/c1-14(2)33-19-10-15(9-17(25)23(19)35-13-21(33)34)22-18(26)12-29-24(31-22)30-20-4-3-16(11-28-20)32-7-5-27-6-8-32/h3-4,9-12,14,27H,5-8,13H2,1-2H3,(H,28,29,30,31)
InChIKeyOLXJATSWSFGBJI-UHFFFAOYSA-N
XLogP3.82
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139390032
5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 166121076
N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390133
5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[2H-1,4-benzoxazine-3,1'-cyclopentane]-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 166120580
5-fluoro-4-(8-fluoro-2-methyl-4-prop-1-en-2-ylquinolin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydrochloride
CID 175745504
5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-quinolin-3-ylpyrimidin-2-amine
CID 172786362
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 145006738
6-fluoro-8-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]quinolin-5-one
CID 166121128
7-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylquinoxalin-2-amine
CID 166635385
1-[3-cyclopropyl-8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]imidazo[1,5-a]pyridin-1-yl]ethanone
CID 137497390
5-[5-fluoro-2-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 175582344
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 139390165

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one?
The IUPAC name of 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one (CID 166121027) is 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one.
What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one?
The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one is CC(C)N1C(=O)CSc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21.
What is the InChIKey of 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one?
The InChIKey is OLXJATSWSFGBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7OS/c1-14(2)33-19-10-15(9-17(25)23(19)35-13-21(33)34)22-18(26)12-29-24(31-22)30-20-4-3-16(11-28-20)32-7-5-27-6-8-32/h3-4,9-12,14,27H,5-8,13H2,1-2H3,(H,28,29,30,31).
What are the key properties of 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one?
8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one has a molecular weight of 497.58 g/mol, XLogP of 3.82, 5 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-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one is sourced from PubChem (CID 166121027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).