[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride

C23H24ClFN8OS — CID 169073889

IUPAC[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1.Cl
InChIInChI=1S/C23H23FN8OS.ClH/c1-31(2)23-28-17-5-3-14(11-18(17)34-23)20-16(24)13-27-22(30-20)29-19-6-4-15(12-26-19)21(33)32-9-7-25-8-10-32;/h3-6,11-13,25H,7-10H2,1-2H3,(H,26,27,29,30);1H
InChIKeySDIFLXYZHFDOGN-UHFFFAOYSA-N
MW515.02 g/mol
LogP3.56
Rot. Bonds5

About [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride

[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 169073889) has the molecular formula C23H24ClFN8OS and a molecular weight of 515.02 g/mol. Its IUPAC name is [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID169073889
Molecular FormulaC23H24ClFN8OS
Molecular Weight515.02 g/mol
Exact Mass514.15
IUPAC Name[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1.Cl
InChIInChI=1S/C23H23FN8OS.ClH/c1-31(2)23-28-17-5-3-14(11-18(17)34-23)20-16(24)13-27-22(30-20)29-19-6-4-15(12-26-19)21(33)32-9-7-25-8-10-32;/h3-6,11-13,25H,7-10H2,1-2H3,(H,26,27,29,30);1H
InChIKeySDIFLXYZHFDOGN-UHFFFAOYSA-N
XLogP3.56
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.02
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride
CID 169073919
[6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 171347880
[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166628791
6-[5-fluoro-2-[[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine
CID 169073884
[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 118859999
N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
CID 169073900
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118859871
7-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylquinoxalin-2-amine
CID 166635385
1-[4-[2-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 177307485
[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 145006855
[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[3-(hydroxymethyl)piperazin-1-yl]methanone
CID 145006840
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine
CID 146604042

Frequently Asked Questions

What is the IUPAC name of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride (CID 169073889) is [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride is CN(C)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1.Cl.
What is the InChIKey of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is SDIFLXYZHFDOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8OS.ClH/c1-31(2)23-28-17-5-3-14(11-18(17)34-23)20-16(24)13-27-22(30-20)29-19-6-4-15(12-26-19)21(33)32-9-7-25-8-10-32;/h3-6,11-13,25H,7-10H2,1-2H3,(H,26,27,29,30);1H.
What are the key properties of [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride?
[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 515.02 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 169073889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).