N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide

C54H78N14O10S4 — CID 158904574

About N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide

N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide (PubChem CID 158904574) has the molecular formula C54H78N14O10S4 and a molecular weight of 1211.57 g/mol. Its IUPAC name is N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide
• PubChem CID: 158904574
• Molecular Formula: C54H78N14O10S4
• Molecular Weight: 1211.57 g/mol
• Exact Mass: 1210.49
• IUPAC Name: N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide
• SMILES: COCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)NS(C)(=O)=O)[C@H]3OC(C)(C)O[C@H]32)n1.COCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)NS(C)(=O)=O)[C@H]3OC(C)(C)O[C@H]32)n1
• InChI: InChI=1S/2C27H39N7O5S2/c2*1-14-19(24-32-20-15(2)28-10-9-18(20)40-24)23(33-25(30-14)29-11-12-37-7)31-17-13-16(26(3,4)34-41(8,35)36)21-22(17)39-27(5,6)38-21/h2*9-10,16-17,21-22,34H,11-13H2,1-8H3,(H2,29,30,31,33)/t2*16-,17+,21+,22-/m00/s1
• InChIKey: JFWQGCMNMVAYCO-KLZQKDDQSA-N
• XLogP: 6.94
• TPSA: 298.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1211.57
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide?

The IUPAC name of N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide (CID 158904574) is N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide.

What is the SMILES notation for N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide?

The canonical SMILES for N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide is COCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)NS(C)(=O)=O)[C@H]3OC(C)(C)O[C@H]32)n1.COCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)NS(C)(=O)=O)[C@H]3OC(C)(C)O[C@H]32)n1.

What is the InChIKey of N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide?

The InChIKey is JFWQGCMNMVAYCO-KLZQKDDQSA-N. The full InChI is InChI=1S/2C27H39N7O5S2/c2*1-14-19(24-32-20-15(2)28-10-9-18(20)40-24)23(33-25(30-14)29-11-12-37-7)31-17-13-16(26(3,4)34-41(8,35)36)21-22(17)39-27(5,6)38-21/h2*9-10,16-17,21-22,34H,11-13H2,1-8H3,(H2,29,30,31,33)/t2*16-,17+,21+,22-/m00/s1.

What are the key properties of N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide?

N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide has a molecular weight of 1211.57 g/mol, XLogP of 6.94, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 158904574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).