2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol

C23H29N5OS — CID 91179176

IUPAC2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol
SMILESCc1nc(NC(C)C)nc(NC2(C)CCC3C(O)C32C)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H29N5OS/c1-12(2)24-21-25-13(3)17(20-26-15-8-6-7-9-16(15)30-20)19(27-21)28-22(4)11-10-14-18(29)23(14,22)5/h6-9,12,14,18,29H,10-11H2,1-5H3,(H2,24,25,27,28)
InChIKeyVUVGHYYSMUQIRT-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.84
Rot. Bonds5

About 2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol

2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol (PubChem CID 91179176) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol
PubChem CID91179176
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol
SMILESCc1nc(NC(C)C)nc(NC2(C)CCC3C(O)C32C)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H29N5OS/c1-12(2)24-21-25-13(3)17(20-26-15-8-6-7-9-16(15)30-20)19(27-21)28-22(4)11-10-14-18(29)23(14,22)5/h6-9,12,14,18,29H,10-11H2,1-5H3,(H2,24,25,27,28)
InChIKeyVUVGHYYSMUQIRT-UHFFFAOYSA-N
XLogP4.84
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143946640
(1S,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
CID 163441662
1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91347096
1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 90849099
1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91125725
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643853
5-(1,3-benzothiazol-2-yl)-4-N-cyclopentyl-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 142615828
[3a-[[5-(1,3-benzothiazol-2-yl)-2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
CID 90960250
(1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol
CID 70919451
[(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
5-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol
CID 76833586
1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91227729

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol (CID 91179176) is 2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol is Cc1nc(NC(C)C)nc(NC2(C)CCC3C(O)C32C)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol?
The InChIKey is VUVGHYYSMUQIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-12(2)24-21-25-13(3)17(20-26-15-8-6-7-9-16(15)30-20)19(27-21)28-22(4)11-10-14-18(29)23(14,22)5/h6-9,12,14,18,29H,10-11H2,1-5H3,(H2,24,25,27,28).
What are the key properties of 2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol?
2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol has a molecular weight of 423.59 g/mol, XLogP of 4.84, 5 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)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol is sourced from PubChem (CID 91179176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).