4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

C23H30BN5O3S — CID 86662831

IUPAC4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCC1(C)OB(c2ccc3nc(Nc4ccnc(NC5CCC(O)CC5)n4)sc3c2)OC1(C)C
InChIInChI=1S/C23H30BN5O3S/c1-22(2)23(3,4)32-24(31-22)14-5-10-17-18(13-14)33-21(27-17)29-19-11-12-25-20(28-19)26-15-6-8-16(30)9-7-15/h5,10-13,15-16,30H,6-9H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyGTMUYUWOANEMFX-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.84
Rot. Bonds5

About 4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 86662831) has the molecular formula C23H30BN5O3S and a molecular weight of 467.40 g/mol. Its IUPAC name is 4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID86662831
Molecular FormulaC23H30BN5O3S
Molecular Weight467.40 g/mol
Exact Mass467.22
IUPAC Name4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCC1(C)OB(c2ccc3nc(Nc4ccnc(NC5CCC(O)CC5)n4)sc3c2)OC1(C)C
InChIInChI=1S/C23H30BN5O3S/c1-22(2)23(3,4)32-24(31-22)14-5-10-17-18(13-14)33-21(27-17)29-19-11-12-25-20(28-19)26-15-6-8-16(30)9-7-15/h5,10-13,15-16,30H,6-9H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyGTMUYUWOANEMFX-UHFFFAOYSA-N
XLogP3.84
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 51354026
4-[[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol
CID 53379572
4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
CID 87382938
4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46912380
N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]pentanamide
CID 174096065
2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde
CID 86662799
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
CID 140867450
5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide
CID 123946998
2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid
CID 87070484
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
4-[[4-[(2-methylpyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87071049
4-[(2-hydrazinylpyrimidin-4-yl)amino]cyclohexan-1-ol
CID 80932479

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 86662831) is 4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is CC1(C)OB(c2ccc3nc(Nc4ccnc(NC5CCC(O)CC5)n4)sc3c2)OC1(C)C.
What is the InChIKey of 4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is GTMUYUWOANEMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BN5O3S/c1-22(2)23(3,4)32-24(31-22)14-5-10-17-18(13-14)33-21(27-17)29-19-11-12-25-20(28-19)26-15-6-8-16(30)9-7-15/h5,10-13,15-16,30H,6-9H2,1-4H3,(H2,25,26,27,28,29).
What are the key properties of 4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 467.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 86662831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).