3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide

C26H28N6O4S — CID 123497399

IUPAC3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide
SMILESCC(C)(O)C1CC(Nc2nc(Nc3cccc(C(N)=O)c3)ncc2-c2nc3ccccc3s2)C(O)C1O
InChIInChI=1S/C26H28N6O4S/c1-26(2,36)16-11-18(21(34)20(16)33)30-23-15(24-31-17-8-3-4-9-19(17)37-24)12-28-25(32-23)29-14-7-5-6-13(10-14)22(27)35/h3-10,12,16,18,20-21,33-34,36H,11H2,1-2H3,(H2,27,35)(H2,28,29,30,32)
InChIKeyXACPURFNAMOXLK-UHFFFAOYSA-N
MW520.62 g/mol
LogP2.89
Rot. Bonds7

About 3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide

3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide (PubChem CID 123497399) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide
PubChem CID123497399
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide
SMILESCC(C)(O)C1CC(Nc2nc(Nc3cccc(C(N)=O)c3)ncc2-c2nc3ccccc3s2)C(O)C1O
InChIInChI=1S/C26H28N6O4S/c1-26(2,36)16-11-18(21(34)20(16)33)30-23-15(24-31-17-8-3-4-9-19(17)37-24)12-28-25(32-23)29-14-7-5-6-13(10-14)22(27)35/h3-10,12,16,18,20-21,33-34,36H,11H2,1-2H3,(H2,27,35)(H2,28,29,30,32)
InChIKeyXACPURFNAMOXLK-UHFFFAOYSA-N
XLogP2.89
TPSA166.51 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 123373400
(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-[[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
(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 118453726
methyl (1R,2R,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-hydroxy-3-methoxycyclopentane-1-carboxylate
CID 137440335
3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
CID 123777854
2-[[5-(1,3-benzothiazol-2-yl)-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 123195016
3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123863582
3-(1,3-benzothiazol-2-ylamino)benzamide
CID 103602868
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
(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
(1R,2S,3R)-3-[[2-amino-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 126703153

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide (CID 123497399) is 3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide is CC(C)(O)C1CC(Nc2nc(Nc3cccc(C(N)=O)c3)ncc2-c2nc3ccccc3s2)C(O)C1O.
What is the InChIKey of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is XACPURFNAMOXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-26(2,36)16-11-18(21(34)20(16)33)30-23-15(24-31-17-8-3-4-9-19(17)37-24)12-28-25(32-23)29-14-7-5-6-13(10-14)22(27)35/h3-10,12,16,18,20-21,33-34,36H,11H2,1-2H3,(H2,27,35)(H2,28,29,30,32).
What are the key properties of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide?
3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 520.62 g/mol, XLogP of 2.89, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 123497399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).