2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one

C23H23N5O4S — CID 123539977

IUPAC2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one
SMILESO=c1cc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)nc(Nc2ccccc2)n1-c1nc2ccccc2s1
InChIInChI=1S/C23H23N5O4S/c29-12-13-10-16(21(32)20(13)31)25-18-11-19(30)28(22(27-18)24-14-6-2-1-3-7-14)23-26-15-8-4-5-9-17(15)33-23/h1-9,11,13,16,20-21,25,29,31-32H,10,12H2,(H,24,27)/t13-,16-,20-,21+/m1/s1
InChIKeyQZYNOUQVNXMPPO-LOFXOBHGSA-N
MW465.54 g/mol
LogP2.10
Rot. Bonds6

About 2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one

2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one (PubChem CID 123539977) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one.

Molecular Properties

Compound Name2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one
PubChem CID123539977
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one
SMILESO=c1cc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)nc(Nc2ccccc2)n1-c1nc2ccccc2s1
InChIInChI=1S/C23H23N5O4S/c29-12-13-10-16(21(32)20(13)31)25-18-11-19(30)28(22(27-18)24-14-6-2-1-3-7-14)23-26-15-8-4-5-9-17(15)33-23/h1-9,11,13,16,20-21,25,29,31-32H,10,12H2,(H,24,27)/t13-,16-,20-,21+/m1/s1
InChIKeyQZYNOUQVNXMPPO-LOFXOBHGSA-N
XLogP2.10
TPSA132.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one 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

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
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,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid
CID 161183350
(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118729801
(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 70919405
(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
CID 118719439
(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570206
(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118719442
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136983966
3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 76833311
8-[5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-oxo-1H-pyrimidin-2-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 136984053
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136983936

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one?
The IUPAC name of 2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one (CID 123539977) is 2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one.
What is the SMILES notation for 2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one?
The canonical SMILES for 2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one is O=c1cc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)nc(Nc2ccccc2)n1-c1nc2ccccc2s1.
What is the InChIKey of 2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one?
The InChIKey is QZYNOUQVNXMPPO-LOFXOBHGSA-N. The full InChI is InChI=1S/C23H23N5O4S/c29-12-13-10-16(21(32)20(13)31)25-18-11-19(30)28(22(27-18)24-14-6-2-1-3-7-14)23-26-15-8-4-5-9-17(15)33-23/h1-9,11,13,16,20-21,25,29,31-32H,10,12H2,(H,24,27)/t13-,16-,20-,21+/m1/s1.
What are the key properties of 2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one?
2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one has a molecular weight of 465.54 g/mol, XLogP of 2.10, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-4-one is sourced from PubChem (CID 123539977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).