5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride

C23H30ClN5O4S — CID 136984073

IUPAC5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride
SMILESCC(C)(O)[C@H]1C[C@@H](Nc2nc(NC3CCC3)[nH]c(=O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C23H29N5O4S.ClH/c1-23(2,32)12-10-14(18(30)17(12)29)25-19-16(21-26-13-8-3-4-9-15(13)33-21)20(31)28-22(27-19)24-11-6-5-7-11;/h3-4,8-9,11-12,14,17-18,29-30,32H,5-7,10H2,1-2H3,(H3,24,25,27,28,31);1H/t12-,14+,17+,18-;/m0./s1
InChIKeyKLORBYWIMBEAIC-XVZIFWNESA-N
MW508.04 g/mol
LogP2.73
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride

5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride (PubChem CID 136984073) has the molecular formula C23H30ClN5O4S and a molecular weight of 508.04 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride
PubChem CID136984073
Molecular FormulaC23H30ClN5O4S
Molecular Weight508.04 g/mol
Exact Mass507.17
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride
SMILESCC(C)(O)[C@H]1C[C@@H](Nc2nc(NC3CCC3)[nH]c(=O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C23H29N5O4S.ClH/c1-23(2,32)12-10-14(18(30)17(12)29)25-19-16(21-26-13-8-3-4-9-15(13)33-21)20(31)28-22(27-19)24-11-6-5-7-11;/h3-4,8-9,11-12,14,17-18,29-30,32H,5-7,10H2,1-2H3,(H3,24,25,27,28,31);1H/t12-,14+,17+,18-;/m0./s1
InChIKeyKLORBYWIMBEAIC-XVZIFWNESA-N
XLogP2.73
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride with MolForge

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Related Compounds

2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-1H-pyrimidin-6-one
CID 137035213
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
2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride
CID 136983847
(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride
CID 158069943
5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136983995
2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride
CID 136984117
2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 137155378
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
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
5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 137296169
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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride (CID 136984073) is 5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride is CC(C)(O)[C@H]1C[C@@H](Nc2nc(NC3CCC3)[nH]c(=O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O.Cl.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is KLORBYWIMBEAIC-XVZIFWNESA-N. The full InChI is InChI=1S/C23H29N5O4S.ClH/c1-23(2,32)12-10-14(18(30)17(12)29)25-19-16(21-26-13-8-3-4-9-15(13)33-21)20(31)28-22(27-19)24-11-6-5-7-11;/h3-4,8-9,11-12,14,17-18,29-30,32H,5-7,10H2,1-2H3,(H3,24,25,27,28,31);1H/t12-,14+,17+,18-;/m0./s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride?
5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 508.04 g/mol, XLogP of 2.73, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 136984073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).