[(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

C22H27N5O3S — CID 58570665

IUPAC[(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
SMILESCc1nc(CN)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H27N5O3S/c1-11-17(21-26-13-6-4-5-7-15(13)31-21)20(27-16(9-23)24-11)25-14-8-12(10-28)18-19(14)30-22(2,3)29-18/h4-7,12,14,18-19,28H,8-10,23H2,1-3H3,(H,24,25,27)/t12-,14-,18-,19+/m1/s1
InChIKeyYBLZCHHQOYRPOB-VOQHCJDSSA-N
MW441.56 g/mol
LogP2.83
Rot. Bonds5

About [(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

[(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 (PubChem CID 58570665) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58570665
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name[(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
SMILESCc1nc(CN)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H27N5O3S/c1-11-17(21-26-13-6-4-5-7-15(13)31-21)20(27-16(9-23)24-11)25-14-8-12(10-28)18-19(14)30-22(2,3)29-18/h4-7,12,14,18-19,28H,8-10,23H2,1-3H3,(H,24,25,27)/t12-,14-,18-,19+/m1/s1
InChIKeyYBLZCHHQOYRPOB-VOQHCJDSSA-N
XLogP2.83
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[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
[(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
[(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)-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
[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-[[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-[[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-2-methylsulfanyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570953
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
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
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
(3aS,4R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-methylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde
CID 58570569

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc(CN)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1.
What is the InChIKey of [(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?
The InChIKey is YBLZCHHQOYRPOB-VOQHCJDSSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-11-17(21-26-13-6-4-5-7-15(13)31-21)20(27-16(9-23)24-11)25-14-8-12(10-28)18-19(14)30-22(2,3)29-18/h4-7,12,14,18-19,28H,8-10,23H2,1-3H3,(H,24,25,27)/t12-,14-,18-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 441.56 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58570665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).