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

C85H91N15O15S3 — CID 161437090

IUPAC3-[[[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
SMILESCOC(=O)c1cccc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)OC34)n2)c1.Cc1nc(NCc2cccc(C(=O)O)c2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)C2O)c1-c1nc2ccccc2s1.Cc1nc(NCc2cccc(C(=O)O)c2)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)OC23)c1-c1nc2ccccc2s1
InChIInChI=1S/C30H33N5O5S.C29H31N5O5S.C26H27N5O5S/c1-16-23(27-34-20-10-5-6-11-22(20)41-27)26(33-21-13-19(15-36)24-25(21)40-30(2,3)39-24)35-29(32-16)31-14-17-8-7-9-18(12-17)28(37)38-4;1-15-22(26-33-19-9-4-5-10-21(19)40-26)25(32-20-12-18(14-35)23-24(20)39-29(2,3)38-23)34-28(31-15)30-13-16-7-6-8-17(11-16)27(36)37;1-13-20(24-30-17-7-2-3-8-19(17)37-24)23(29-18-10-16(12-32)21(33)22(18)34)31-26(28-13)27-11-14-5-4-6-15(9-14)25(35)36/h5-12,19,21,24-25,36H,13-15H2,1-4H3,(H2,31,32,33,35);4-11,18,20,23-24,35H,12-14H2,1-3H3,(H,36,37)(H2,30,31,32,34);2-9,16,18,21-22,32-34H,10-12H2,1H3,(H,35,36)(H2,27,28,29,31)/t19-,21-,24-,25?;18-,20-,23-,24?;16-,18-,21-,22?/m111/s1
InChIKeyVYUCQJRPCNCIJS-STCGJDARSA-N
MW1658.95 g/mol
LogP12.34
Rot. Bonds24

About 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

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 (PubChem CID 161437090) has the molecular formula C85H91N15O15S3 and a molecular weight of 1658.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[[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
PubChem CID161437090
Molecular FormulaC85H91N15O15S3
Molecular Weight1658.95 g/mol
Exact Mass1657.60
IUPAC Name3-[[[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
SMILESCOC(=O)c1cccc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)OC34)n2)c1.Cc1nc(NCc2cccc(C(=O)O)c2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)C2O)c1-c1nc2ccccc2s1.Cc1nc(NCc2cccc(C(=O)O)c2)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)OC23)c1-c1nc2ccccc2s1
InChIInChI=1S/C30H33N5O5S.C29H31N5O5S.C26H27N5O5S/c1-16-23(27-34-20-10-5-6-11-22(20)41-27)26(33-21-13-19(15-36)24-25(21)40-30(2,3)39-24)35-29(32-16)31-14-17-8-7-9-18(12-17)28(37)38-4;1-15-22(26-33-19-9-4-5-10-21(19)40-26)25(32-20-12-18(14-35)23-24(20)39-29(2,3)38-23)34-28(31-15)30-13-16-7-6-8-17(11-16)27(36)37;1-13-20(24-30-17-7-2-3-8-19(17)37-24)23(29-18-10-16(12-32)21(33)22(18)34)31-26(28-13)27-11-14-5-4-6-15(9-14)25(35)36/h5-12,19,21,24-25,36H,13-15H2,1-4H3,(H2,31,32,33,35);4-11,18,20,23-24,35H,12-14H2,1-3H3,(H,36,37)(H2,30,31,32,34);2-9,16,18,21-22,32-34H,10-12H2,1H3,(H,35,36)(H2,27,28,29,31)/t19-,21-,24-,25?;18-,20-,23-,24?;16-,18-,21-,22?/m111/s1
InChIKeyVYUCQJRPCNCIJS-STCGJDARSA-N
XLogP12.34
TPSA427.16 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001658.95
LogP ≤ 512.34
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Analyze 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 with MolForge

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Related Compounds

[(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)-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
[(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
3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 76833311
[(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
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570255
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570543
[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
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58571095
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(3-ethoxypropylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570567

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(CNc2nc(C)c(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)OC34)n2)c1.Cc1nc(NCc2cccc(C(=O)O)c2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)C2O)c1-c1nc2ccccc2s1.Cc1nc(NCc2cccc(C(=O)O)c2)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)OC23)c1-c1nc2ccccc2s1.
What is the InChIKey of 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?
The InChIKey is VYUCQJRPCNCIJS-STCGJDARSA-N. The full InChI is InChI=1S/C30H33N5O5S.C29H31N5O5S.C26H27N5O5S/c1-16-23(27-34-20-10-5-6-11-22(20)41-27)26(33-21-13-19(15-36)24-25(21)40-30(2,3)39-24)35-29(32-16)31-14-17-8-7-9-18(12-17)28(37)38-4;1-15-22(26-33-19-9-4-5-10-21(19)40-26)25(32-20-12-18(14-35)23-24(20)39-29(2,3)38-23)34-28(31-15)30-13-16-7-6-8-17(11-16)27(36)37;1-13-20(24-30-17-7-2-3-8-19(17)37-24)23(29-18-10-16(12-32)21(33)22(18)34)31-26(28-13)27-11-14-5-4-6-15(9-14)25(35)36/h5-12,19,21,24-25,36H,13-15H2,1-4H3,(H2,31,32,33,35);4-11,18,20,23-24,35H,12-14H2,1-3H3,(H,36,37)(H2,30,31,32,34);2-9,16,18,21-22,32-34H,10-12H2,1H3,(H,35,36)(H2,27,28,29,31)/t19-,21-,24-,25?;18-,20-,23-,24?;16-,18-,21-,22?/m111/s1.
What are the key properties of 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?
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 has a molecular weight of 1658.95 g/mol, XLogP of 12.34, 24 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161437090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).