4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine

C22H22FN7OS — CID 170349693

IUPAC4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(Oc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
InChIInChI=1S/C22H22FN7OS/c1-2-29-7-9-30(10-8-29)31-16-4-6-20(24-12-16)27-22-25-13-17(23)21(28-22)15-3-5-18-19(11-15)32-14-26-18/h3-6,11-14H,2,7-10H2,1H3,(H,24,25,27,28)
InChIKeyARJNGOHZXDAVDB-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.96
Rot. Bonds6

About 4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 170349693) has the molecular formula C22H22FN7OS and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID170349693
Molecular FormulaC22H22FN7OS
Molecular Weight451.53 g/mol
Exact Mass451.16
IUPAC Name4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(Oc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
InChIInChI=1S/C22H22FN7OS/c1-2-29-7-9-30(10-8-29)31-16-4-6-20(24-12-16)27-22-25-13-17(23)21(28-22)15-3-5-18-19(11-15)32-14-26-18/h3-6,11-14H,2,7-10H2,1H3,(H,24,25,27,28)
InChIKeyARJNGOHZXDAVDB-UHFFFAOYSA-N
XLogP3.96
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine with MolForge

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Related Compounds

4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 169073903
4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylperoxysulfanylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 169073868
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
4-(1,3-benzothiazol-6-yl)-5-methoxy-N-pyridin-2-ylpyrimidin-2-amine
CID 175570155
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
4-(1,3-benzothiazol-6-yl)-5-methyl-N-pyridin-2-ylpyrimidin-2-amine
CID 175570054
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-(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
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-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
CID 122657609
4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 118687704

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 170349693) is 4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(Oc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is ARJNGOHZXDAVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7OS/c1-2-29-7-9-30(10-8-29)31-16-4-6-20(24-12-16)27-22-25-13-17(23)21(28-22)15-3-5-18-19(11-15)32-14-26-18/h3-6,11-14H,2,7-10H2,1H3,(H,24,25,27,28).
What are the key properties of 4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-(1,3-benzothiazol-6-yl)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 451.53 g/mol, XLogP of 3.96, 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)-N-[5-(4-ethylpiperazin-1-yl)oxy-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 170349693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).