[(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

C24H31N5O4S — CID 58570994

IUPAC[(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
SMILESCOCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C24H31N5O4S/c1-13-18(22-28-15-7-5-6-8-17(15)34-22)21(29-23(26-13)25-9-10-31-4)27-16-11-14(12-30)19-20(16)33-24(2,3)32-19/h5-8,14,16,19-20,30H,9-12H2,1-4H3,(H2,25,26,27,29)/t14-,16-,19-,20+/m1/s1
InChIKeyNGMBSTGLXLJODR-FCNFAXOHSA-N
MW485.61 g/mol
LogP3.43
Rot. Bonds8

About [(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

[(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 (PubChem CID 58570994) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58570994
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name[(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
SMILESCOCCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C24H31N5O4S/c1-13-18(22-28-15-7-5-6-8-17(15)34-22)21(29-23(26-13)25-9-10-31-4)27-16-11-14(12-30)19-20(16)33-24(2,3)32-19/h5-8,14,16,19-20,30H,9-12H2,1-4H3,(H2,25,26,27,29)/t14-,16-,19-,20+/m1/s1
InChIKeyNGMBSTGLXLJODR-FCNFAXOHSA-N
XLogP3.43
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCCNc1nc(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-methoxyethylamino)-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 NGMBSTGLXLJODR-FCNFAXOHSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-13-18(22-28-15-7-5-6-8-17(15)34-22)21(29-23(26-13)25-9-10-31-4)27-16-11-14(12-30)19-20(16)33-24(2,3)32-19/h5-8,14,16,19-20,30H,9-12H2,1-4H3,(H2,25,26,27,29)/t14-,16-,19-,20+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 485.61 g/mol, XLogP of 3.43, 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-methoxyethylamino)-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 58570994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).