3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C26H29N5O3S — CID 123987395

IUPAC3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1cc(Nc2cc(NC3CC(CO)C(O)C3O)c(-c3nc4cccc(C)c4s3)cn2)cc(C)n1
InChIInChI=1S/C26H29N5O3S/c1-13-5-4-6-19-25(13)35-26(31-19)18-11-27-22(29-17-7-14(2)28-15(3)8-17)10-20(18)30-21-9-16(12-32)23(33)24(21)34/h4-8,10-11,16,21,23-24,32-34H,9,12H2,1-3H3,(H2,27,28,29,30)
InChIKeyWSXVPETUFFGDSZ-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.94
Rot. Bonds6

About 3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 123987395) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID123987395
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1cc(Nc2cc(NC3CC(CO)C(O)C3O)c(-c3nc4cccc(C)c4s3)cn2)cc(C)n1
InChIInChI=1S/C26H29N5O3S/c1-13-5-4-6-19-25(13)35-26(31-19)18-11-27-22(29-17-7-14(2)28-15(3)8-17)10-20(18)30-21-9-16(12-32)23(33)24(21)34/h4-8,10-11,16,21,23-24,32-34H,9,12H2,1-3H3,(H2,27,28,29,30)
InChIKeyWSXVPETUFFGDSZ-UHFFFAOYSA-N
XLogP3.94
TPSA123.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Related Compounds

(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
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,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-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride
CID 162319950
(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
[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol
CID 137448107
(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,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570255
(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
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-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570831
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of 3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 123987395) is 3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for 3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for 3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1cc(Nc2cc(NC3CC(CO)C(O)C3O)c(-c3nc4cccc(C)c4s3)cn2)cc(C)n1.
What is the InChIKey of 3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is WSXVPETUFFGDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-13-5-4-6-19-25(13)35-26(31-19)18-11-27-22(29-17-7-14(2)28-15(3)8-17)10-20(18)30-21-9-16(12-32)23(33)24(21)34/h4-8,10-11,16,21,23-24,32-34H,9,12H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 491.62 g/mol, XLogP of 3.94, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(7-methyl-1,3-benzothiazol-2-yl)-4-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 123987395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).