4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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

C25H27F3N8O2S — CID 58570354

About 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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

4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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 (PubChem CID 58570354) has the molecular formula C25H27F3N8O2S and a molecular weight of 560.61 g/mol. Its IUPAC name is 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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.

Molecular Properties

• Compound Name: 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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
• PubChem CID: 58570354
• Molecular Formula: C25H27F3N8O2S
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.19
• IUPAC Name: 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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
• SMILES: Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](Cn3ccnn3)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C25H27F3N8O2S/c1-13-18(22-33-15-6-4-5-7-17(15)39-22)21(34-23(31-13)29-12-25(26,27)28)32-16-10-14(11-36-9-8-30-35-36)19-20(16)38-24(2,3)37-19/h4-9,14,16,19-20H,10-12H2,1-3H3,(H2,29,31,32,34)/t14-,16-,19-,20+/m1/s1
• InChIKey: ZWLHLDVANNXHES-FCNFAXOHSA-N
• XLogP: 4.65
• TPSA: 111.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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?

The IUPAC name of 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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 58570354) is 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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.

What is the SMILES notation for 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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?

The canonical SMILES for 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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 is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](Cn3ccnn3)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1.

What is the InChIKey of 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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?

The InChIKey is ZWLHLDVANNXHES-FCNFAXOHSA-N. The full InChI is InChI=1S/C25H27F3N8O2S/c1-13-18(22-33-15-6-4-5-7-17(15)39-22)21(34-23(31-13)29-12-25(26,27)28)32-16-10-14(11-36-9-8-30-35-36)19-20(16)38-24(2,3)37-19/h4-9,14,16,19-20H,10-12H2,1-3H3,(H2,29,31,32,34)/t14-,16-,19-,20+/m1/s1.

What are the key properties of 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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?

4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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 has a molecular weight of 560.61 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(triazol-1-ylmethyl)-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 is sourced from PubChem (CID 58570354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).