[(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

C26H35N5O4S — CID 58570920

IUPAC[(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
SMILESCOC(C)(C)CNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C26H35N5O4S/c1-14-19(23-30-16-9-7-8-10-18(16)36-23)22(31-24(28-14)27-13-25(2,3)33-6)29-17-11-15(12-32)20-21(17)35-26(4,5)34-20/h7-10,15,17,20-21,32H,11-13H2,1-6H3,(H2,27,28,29,31)/t15-,17-,20-,21+/m1/s1
InChIKeyFPTMLHIBPOGORX-JKMAKKBCSA-N
MW513.66 g/mol
LogP4.21
Rot. Bonds8

About [(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

[(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 (PubChem CID 58570920) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58570920
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC Name[(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
SMILESCOC(C)(C)CNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C26H35N5O4S/c1-14-19(23-30-16-9-7-8-10-18(16)36-23)22(31-24(28-14)27-13-25(2,3)33-6)29-17-11-15(12-32)20-21(17)35-26(4,5)34-20/h7-10,15,17,20-21,32H,11-13H2,1-6H3,(H2,27,28,29,31)/t15-,17-,20-,21+/m1/s1
InChIKeyFPTMLHIBPOGORX-JKMAKKBCSA-N
XLogP4.21
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[(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
[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-[[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
[(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
[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
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
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)-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
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570397

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(C)(C)CNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1.
What is the InChIKey of [(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?
The InChIKey is FPTMLHIBPOGORX-JKMAKKBCSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-14-19(23-30-16-9-7-8-10-18(16)36-23)22(31-24(28-14)27-13-25(2,3)33-6)29-17-11-15(12-32)20-21(17)35-26(4,5)34-20/h7-10,15,17,20-21,32H,11-13H2,1-6H3,(H2,27,28,29,31)/t15-,17-,20-,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 513.66 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58570920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).