4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

C21H21N7O2S — CID 123249155

IUPAC4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESOCC1CC(Nc2nc(Nc3ccncn3)ncc2-c2nc3ccccc3s2)CC1O
InChIInChI=1S/C21H21N7O2S/c29-10-12-7-13(8-16(12)30)25-19-14(20-26-15-3-1-2-4-17(15)31-20)9-23-21(28-19)27-18-5-6-22-11-24-18/h1-6,9,11-13,16,29-30H,7-8,10H2,(H2,22,23,24,25,27,28)
InChIKeyZAICRKUQJSQLJZ-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.83
Rot. Bonds6

About 4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 123249155) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID123249155
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESOCC1CC(Nc2nc(Nc3ccncn3)ncc2-c2nc3ccccc3s2)CC1O
InChIInChI=1S/C21H21N7O2S/c29-10-12-7-13(8-16(12)30)25-19-14(20-26-15-3-1-2-4-17(15)31-20)9-23-21(28-19)27-18-5-6-22-11-24-18/h1-6,9,11-13,16,29-30H,7-8,10H2,(H2,22,23,24,25,27,28)
InChIKeyZAICRKUQJSQLJZ-UHFFFAOYSA-N
XLogP2.83
TPSA128.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 123224586
2-[[5-(1,3-benzothiazol-2-yl)-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 123195016
(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
3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 123373400
(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 70919439
(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
(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 70643666
4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 123992106
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-amino-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[[2-amino-5-(5-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 159965128
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
3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
CID 123777854

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of 4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (CID 123249155) is 4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for 4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for 4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is OCC1CC(Nc2nc(Nc3ccncn3)ncc2-c2nc3ccccc3s2)CC1O.
What is the InChIKey of 4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is ZAICRKUQJSQLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c29-10-12-7-13(8-16(12)30)25-19-14(20-26-15-3-1-2-4-17(15)31-20)9-23-21(28-19)27-18-5-6-22-11-24-18/h1-6,9,11-13,16,29-30H,7-8,10H2,(H2,22,23,24,25,27,28).
What are the key properties of 4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 435.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 123249155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).