4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C22H22FN7O2S2 — CID 169073903

IUPAC4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
InChIInChI=1S/C22H22FN7O2S2/c1-34(31,32)30-8-6-29(7-9-30)13-15-2-5-20(24-11-15)27-22-25-12-17(23)21(28-22)16-3-4-18-19(10-16)33-14-26-18/h2-5,10-12,14H,6-9,13H2,1H3,(H,24,25,27,28)
InChIKeyADHOUZILRSSSHQ-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.11
Rot. Bonds6

About 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 169073903) has the molecular formula C22H22FN7O2S2 and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID169073903
Molecular FormulaC22H22FN7O2S2
Molecular Weight499.60 g/mol
Exact Mass499.13
IUPAC Name4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
InChIInChI=1S/C22H22FN7O2S2/c1-34(31,32)30-8-6-29(7-9-30)13-15-2-5-20(24-11-15)27-22-25-12-17(23)21(28-22)16-3-4-18-19(10-16)33-14-26-18/h2-5,10-12,14H,6-9,13H2,1H3,(H,24,25,27,28)
InChIKeyADHOUZILRSSSHQ-UHFFFAOYSA-N
XLogP3.11
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 169073868
4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 170349693
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
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
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-pyridin-2-ylpyrimidin-2-amine
CID 175929946
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
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
N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
CID 169073900
4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 118687704
5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane
CID 158300256
4-[(1S)-1-(difluoromethyl)-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 122657619
4-[1-(difluoromethyl)-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 122666596

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 169073903) is 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is ADHOUZILRSSSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S2/c1-34(31,32)30-8-6-29(7-9-30)13-15-2-5-20(24-11-15)27-22-25-12-17(23)21(28-22)16-3-4-18-19(10-16)33-14-26-18/h2-5,10-12,14H,6-9,13H2,1H3,(H,24,25,27,28).
What are the key properties of 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 499.60 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 169073903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).