2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol

C26H27F2N5OS — CID 90907057

IUPAC2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol
SMILESCc1nc(NCc2c(F)cccc2F)nc(NC2CCC(C)C2(C)O)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H27F2N5OS/c1-14-11-12-21(26(14,3)34)32-23-22(24-31-19-9-4-5-10-20(19)35-24)15(2)30-25(33-23)29-13-16-17(27)7-6-8-18(16)28/h4-10,14,21,34H,11-13H2,1-3H3,(H2,29,30,32,33)
InChIKeyZCIAJGJFEURSPB-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.91
Rot. Bonds6

About 2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol

2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol (PubChem CID 90907057) has the molecular formula C26H27F2N5OS and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol
PubChem CID90907057
Molecular FormulaC26H27F2N5OS
Molecular Weight495.60 g/mol
Exact Mass495.19
IUPAC Name2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol
SMILESCc1nc(NCc2c(F)cccc2F)nc(NC2CCC(C)C2(C)O)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H27F2N5OS/c1-14-11-12-21(26(14,3)34)32-23-22(24-31-19-9-4-5-10-20(19)35-24)15(2)30-25(33-23)29-13-16-17(27)7-6-8-18(16)28/h4-10,14,21,34H,11-13H2,1-3H3,(H2,29,30,32,33)
InChIKeyZCIAJGJFEURSPB-UHFFFAOYSA-N
XLogP5.91
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol with MolForge

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Related Compounds

5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol
CID 76833586
5-(1,3-benzothiazol-2-yl)-4-N-cyclopentyl-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 142615828
[4-[[5-(1,3-benzothiazol-2-yl)-2,6-dimethylpyrimidin-4-yl]amino]cyclohexyl]methanol
CID 143946649
trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570288
[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 162587026
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643853
[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol
CID 70919514
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643945
(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 70919477
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643925
[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91209010
(1S,2R,5R)-5-[[2-(cyclopropylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol
CID 58570841

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol (CID 90907057) is 2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol is Cc1nc(NCc2c(F)cccc2F)nc(NC2CCC(C)C2(C)O)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol?
The InChIKey is ZCIAJGJFEURSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5OS/c1-14-11-12-21(26(14,3)34)32-23-22(24-31-19-9-4-5-10-20(19)35-24)15(2)30-25(33-23)29-13-16-17(27)7-6-8-18(16)28/h4-10,14,21,34H,11-13H2,1-3H3,(H2,29,30,32,33).
What are the key properties of 2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol?
2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol has a molecular weight of 495.60 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-1,5-dimethylcyclopentan-1-ol is sourced from PubChem (CID 90907057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).