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

C26H26N6O2S — CID 123373400

IUPAC3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(O)C1CC(Nc2nc(Nc3cccc(C#N)c3)ncc2-c2nc3ccccc3s2)CC1O
InChIInChI=1S/C26H26N6O2S/c1-26(2,34)19-11-17(12-21(19)33)29-23-18(24-31-20-8-3-4-9-22(20)35-24)14-28-25(32-23)30-16-7-5-6-15(10-16)13-27/h3-10,14,17,19,21,33-34H,11-12H2,1-2H3,(H2,28,29,30,32)
InChIKeyDRGICMWKOUQERP-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.69
Rot. Bonds6

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

3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 123373400) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID123373400
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC Name3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(O)C1CC(Nc2nc(Nc3cccc(C#N)c3)ncc2-c2nc3ccccc3s2)CC1O
InChIInChI=1S/C26H26N6O2S/c1-26(2,34)19-11-17(12-21(19)33)29-23-18(24-31-20-8-3-4-9-22(20)35-24)14-28-25(32-23)30-16-7-5-6-15(10-16)13-27/h3-10,14,17,19,21,33-34H,11-12H2,1-2H3,(H2,28,29,30,32)
InChIKeyDRGICMWKOUQERP-UHFFFAOYSA-N
XLogP4.69
TPSA126.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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
(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
2-[[5-(1,3-benzothiazol-2-yl)-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 123195016
4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 123249155
(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
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
(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
2-(3-cyanoanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665340
2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol
CID 137448020
3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
CID 123777854
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760907
4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 123224586

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile (CID 123373400) is 3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile is CC(C)(O)C1CC(Nc2nc(Nc3cccc(C#N)c3)ncc2-c2nc3ccccc3s2)CC1O.
What is the InChIKey of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is DRGICMWKOUQERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-26(2,34)19-11-17(12-21(19)33)29-23-18(24-31-20-8-3-4-9-22(20)35-24)14-28-25(32-23)30-16-7-5-6-15(10-16)13-27/h3-10,14,17,19,21,33-34H,11-12H2,1-2H3,(H2,28,29,30,32).
What are the key properties of 3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile?
3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 486.60 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 123373400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).