[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C23H26F3N5O3S — CID 76833026

IUPAC[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1nc(NCC(F)(F)F)nc(NC2CC(CO)C3OC(C)(C)OC23)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H26F3N5O3S/c1-11-16(20-30-13-6-4-5-7-15(13)35-20)19(31-21(28-11)27-10-23(24,25)26)29-14-8-12(9-32)17-18(14)34-22(2,3)33-17/h4-7,12,14,17-18,32H,8-10H2,1-3H3,(H2,27,28,29,31)
InChIKeyBHHGLFCKZVMCRQ-UHFFFAOYSA-N
MW509.55 g/mol
LogP4.35
Rot. Bonds6

About [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 76833026) has the molecular formula C23H26F3N5O3S and a molecular weight of 509.55 g/mol. Its IUPAC name is [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID76833026
Molecular FormulaC23H26F3N5O3S
Molecular Weight509.55 g/mol
Exact Mass509.17
IUPAC Name[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1nc(NCC(F)(F)F)nc(NC2CC(CO)C3OC(C)(C)OC23)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H26F3N5O3S/c1-11-16(20-30-13-6-4-5-7-15(13)35-20)19(31-21(28-11)27-10-23(24,25)26)29-14-8-12(9-32)17-18(14)34-22(2,3)33-17/h4-7,12,14,17-18,32H,8-10H2,1-3H3,(H2,27,28,29,31)
InChIKeyBHHGLFCKZVMCRQ-UHFFFAOYSA-N
XLogP4.35
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-2-methylpropyl)amino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570920
[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570903
[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570994
[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58571070
[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 76833131
[(3aS,4R,6R,6aR)-4-[[2-(aminomethyl)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570665
4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-(1,3-benzothiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 162564318
N-[[(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-ethylmethanesulfonamide
CID 122527712
[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-[[3-(dimethylamino)phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570758
[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570929
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
3-[[[4-[[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-2-yl]amino]methyl]benzoic acid;3-[[[5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]methyl]benzoic acid;methyl 3-[[[4-[[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-2-yl]amino]methyl]benzoate
CID 161437090

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 76833026) is [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is Cc1nc(NCC(F)(F)F)nc(NC2CC(CO)C3OC(C)(C)OC23)c1-c1nc2ccccc2s1.
What is the InChIKey of [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is BHHGLFCKZVMCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3S/c1-11-16(20-30-13-6-4-5-7-15(13)35-20)19(31-21(28-11)27-10-23(24,25)26)29-14-8-12(9-32)17-18(14)34-22(2,3)33-17/h4-7,12,14,17-18,32H,8-10H2,1-3H3,(H2,27,28,29,31).
What are the key properties of [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 509.55 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 76833026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).