N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C27H35F3N8O3 — CID 56603514

About N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 56603514) has the molecular formula C27H35F3N8O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 56603514
• Molecular Formula: C27H35F3N8O3
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.28
• IUPAC Name: N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(NC3CCC(N(C)C)CC3)nc3c2ncn3C(C)C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H34N8O.C2HF3O2/c1-6-21(34)27-18-8-7-9-19(14-18)28-23-22-24(33(15-26-22)16(2)3)31-25(30-23)29-17-10-12-20(13-11-17)32(4)5;3-2(4,5)1(6)7/h6-9,14-17,20H,1,10-13H2,2-5H3,(H,27,34)(H2,28,29,30,31);(H,6,7)
• InChIKey: KZTGRVNAOYXIKY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 137.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 56603514) is N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cccc(Nc2nc(NC3CCC(N(C)C)CC3)nc3c2ncn3C(C)C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is KZTGRVNAOYXIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O.C2HF3O2/c1-6-21(34)27-18-8-7-9-19(14-18)28-23-22-24(33(15-26-22)16(2)3)31-25(30-23)29-17-10-12-20(13-11-17)32(4)5;3-2(4,5)1(6)7/h6-9,14-17,20H,1,10-13H2,2-5H3,(H,27,34)(H2,28,29,30,31);(H,6,7).

What are the key properties of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 576.62 g/mol, XLogP of 5.19, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56603514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).