6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride

C23H26ClFN8S — CID 169073919

IUPAC6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2s1.Cl
InChIInChI=1S/C23H25FN8S.ClH/c1-31(2)23-28-18-5-4-16(11-19(18)33-23)21-17(24)13-27-22(30-21)29-20-6-3-15(12-26-20)14-32-9-7-25-8-10-32;/h3-6,11-13,25H,7-10,14H2,1-2H3,(H,26,27,29,30);1H
InChIKeySAXXLJUZQAFPGY-UHFFFAOYSA-N
MW501.04 g/mol
LogP3.92
Rot. Bonds6

About 6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride

6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride (PubChem CID 169073919) has the molecular formula C23H26ClFN8S and a molecular weight of 501.04 g/mol. Its IUPAC name is 6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride
PubChem CID169073919
Molecular FormulaC23H26ClFN8S
Molecular Weight501.04 g/mol
Exact Mass500.17
IUPAC Name6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride
SMILESCN(C)c1nc2ccc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2s1.Cl
InChIInChI=1S/C23H25FN8S.ClH/c1-31(2)23-28-18-5-4-16(11-19(18)33-23)21-17(24)13-27-22(30-21)29-20-6-3-15(12-26-20)14-32-9-7-25-8-10-32;/h3-6,11-13,25H,7-10,14H2,1-2H3,(H,26,27,29,30);1H
InChIKeySAXXLJUZQAFPGY-UHFFFAOYSA-N
XLogP3.92
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.04
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride with MolForge

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Related Compounds

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-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone;hydrochloride
CID 169073889
N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
CID 169073900
4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 169073903
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 139357206
4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 169073868
4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 162113533
7-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylquinoxalin-2-amine
CID 166635385
5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
CID 154666451
5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride
CID 156784264
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-pyridin-2-ylpyrimidin-2-amine
CID 175929946
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
CID 129202790

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride?
The IUPAC name of 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) is 6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for 6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride?
The canonical SMILES for 6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride is CN(C)c1nc2ccc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2s1.Cl.
What is the InChIKey of 6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride?
The InChIKey is SAXXLJUZQAFPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8S.ClH/c1-31(2)23-28-18-5-4-16(11-19(18)33-23)21-17(24)13-27-22(30-21)29-20-6-3-15(12-26-20)14-32-9-7-25-8-10-32;/h3-6,11-13,25H,7-10,14H2,1-2H3,(H,26,27,29,30);1H.
What are the key properties of 6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride?
6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride has a molecular weight of 501.04 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 169073919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).