5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one

C23H22FN5O2S — CID 137296169

IUPAC5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Nc2ccc(F)cc2)nc(NC2CCC(CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H22FN5O2S/c24-14-6-9-15(10-7-14)26-23-28-20(25-16-8-5-13(11-16)12-30)19(21(31)29-23)22-27-17-3-1-2-4-18(17)32-22/h1-4,6-7,9-10,13,16,30H,5,8,11-12H2,(H3,25,26,28,29,31)
InChIKeyULRHKXCZBFHERX-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.50
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one

5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one (PubChem CID 137296169) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
PubChem CID137296169
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Nc2ccc(F)cc2)nc(NC2CCC(CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H22FN5O2S/c24-14-6-9-15(10-7-14)26-23-28-20(25-16-8-5-13(11-16)12-30)19(21(31)29-23)22-27-17-3-1-2-4-18(17)32-22/h1-4,6-7,9-10,13,16,30H,5,8,11-12H2,(H3,25,26,28,29,31)
InChIKeyULRHKXCZBFHERX-UHFFFAOYSA-N
XLogP4.50
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 155582590
2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136983985
[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 142616504
[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-[(2,6-dimethyl-4-pyridinyl)amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984134
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643853
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643961
[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101040
[4-[[5-(1,3-benzothiazol-2-yl)-2,6-dimethylpyrimidin-4-yl]amino]cyclohexyl]methanol
CID 143946649
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643945
[3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol
CID 144605955
2-(cyclobutylamino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 137296172

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one (CID 137296169) is 5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one is O=c1[nH]c(Nc2ccc(F)cc2)nc(NC2CCC(CO)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The InChIKey is ULRHKXCZBFHERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c24-14-6-9-15(10-7-14)26-23-28-20(25-16-8-5-13(11-16)12-30)19(21(31)29-23)22-27-17-3-1-2-4-18(17)32-22/h1-4,6-7,9-10,13,16,30H,5,8,11-12H2,(H3,25,26,28,29,31).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one has a molecular weight of 451.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137296169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).