4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol

C24H28BrF2N5OS — CID 159539035

IUPAC4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Cc3nc4ccc(Br)cc4s3)cc(CN3CCCC(F)(F)C3)n2)CC1
InChIInChI=1S/C24H28BrF2N5OS/c25-15-2-7-20-21(10-15)34-22(31-20)12-17-11-18(13-32-9-1-8-24(26,27)14-32)30-23(29-17)28-16-3-5-19(33)6-4-16/h2,7,10-11,16,19,33H,1,3-6,8-9,12-14H2,(H,28,29,30)
InChIKeyMDYPUGAKWHUKKP-UHFFFAOYSA-N
MW552.49 g/mol
LogP5.39
Rot. Bonds6

About 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 159539035) has the molecular formula C24H28BrF2N5OS and a molecular weight of 552.49 g/mol. Its IUPAC name is 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID159539035
Molecular FormulaC24H28BrF2N5OS
Molecular Weight552.49 g/mol
Exact Mass551.12
IUPAC Name4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Cc3nc4ccc(Br)cc4s3)cc(CN3CCCC(F)(F)C3)n2)CC1
InChIInChI=1S/C24H28BrF2N5OS/c25-15-2-7-20-21(10-15)34-22(31-20)12-17-11-18(13-32-9-1-8-24(26,27)14-32)30-23(29-17)28-16-3-5-19(33)6-4-16/h2,7,10-11,16,19,33H,1,3-6,8-9,12-14H2,(H,28,29,30)
InChIKeyMDYPUGAKWHUKKP-UHFFFAOYSA-N
XLogP5.39
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

3-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
CID 160656062
4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 160988661
1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one
CID 157164786
3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
CID 160644699
4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 162074796
6-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine
CID 45496579
4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46912380
4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87071083
4-[[4-[[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 159211262
4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87070553
3-[2-[[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
CID 87070297
4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 162257227

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 159539035) is 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Cc3nc4ccc(Br)cc4s3)cc(CN3CCCC(F)(F)C3)n2)CC1.
What is the InChIKey of 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is MDYPUGAKWHUKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrF2N5OS/c25-15-2-7-20-21(10-15)34-22(31-20)12-17-11-18(13-32-9-1-8-24(26,27)14-32)30-23(29-17)28-16-3-5-19(33)6-4-16/h2,7,10-11,16,19,33H,1,3-6,8-9,12-14H2,(H,28,29,30).
What are the key properties of 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 552.49 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 159539035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).