1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine

C58H70Cl3F3N12O7S2 — CID 159209197

About 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine

1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine (PubChem CID 159209197) has the molecular formula C58H70Cl3F3N12O7S2 and a molecular weight of 1274.76 g/mol. Its IUPAC name is 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
• PubChem CID: 159209197
• Molecular Formula: C58H70Cl3F3N12O7S2
• Molecular Weight: 1274.76 g/mol
• Exact Mass: 1272.39
• IUPAC Name: 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.COc1cc2c(cc1N)CCC(N1CCN(C(=O)C(F)(F)F)CC1)C2.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N1CCNCC1)C2
• InChI: InChI=1S/C28H35ClN6O3S.C17H22F3N3O2.C13H13Cl2N3O2S/c1-18(2)39(36,37)26-7-5-4-6-23(26)32-27-22(29)17-31-28(34-27)33-24-15-19-8-9-21(35-12-10-30-11-13-35)14-20(19)16-25(24)38-3;1-25-15-10-12-8-13(3-2-11(12)9-14(15)21)22-4-6-23(7-5-22)16(24)17(18,19)20;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12/h4-7,15-18,21,30H,8-14H2,1-3H3,(H2,31,32,33,34);9-10,13H,2-8,21H2,1H3;3-8H,1-2H3,(H,16,17,18)
• InChIKey: KQGUZLFEUNSOIU-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 239.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.76
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?

The IUPAC name of 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine (CID 159209197) is 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine.

What is the SMILES notation for 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?

The canonical SMILES for 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.COc1cc2c(cc1N)CCC(N1CCN(C(=O)C(F)(F)F)CC1)C2.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N1CCNCC1)C2.

What is the InChIKey of 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?

The InChIKey is KQGUZLFEUNSOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O3S.C17H22F3N3O2.C13H13Cl2N3O2S/c1-18(2)39(36,37)26-7-5-4-6-23(26)32-27-22(29)17-31-28(34-27)33-24-15-19-8-9-21(35-12-10-30-11-13-35)14-20(19)16-25(24)38-3;1-25-15-10-12-8-13(3-2-11(12)9-14(15)21)22-4-6-23(7-5-22)16(24)17(18,19)20;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12/h4-7,15-18,21,30H,8-14H2,1-3H3,(H2,31,32,33,34);9-10,13H,2-8,21H2,1H3;3-8H,1-2H3,(H,16,17,18).

What are the key properties of 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine?

1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine has a molecular weight of 1274.76 g/mol, XLogP of 10.12, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2,2,2-trifluoroethanone;5-chloro-2-N-(3-methoxy-6-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 159209197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).