8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione

C27H35F3N10O2 — CID 162650857

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione (PubChem CID 162650857) has the molecular formula C27H35F3N10O2 and a molecular weight of 588.64 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione
• PubChem CID: 162650857
• Molecular Formula: C27H35F3N10O2
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.29
• IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3ncc(C(F)(F)F)cn3)CC1)c(=O)n2C
• InChI: InChI=1S/C27H35F3N10O2/c1-3-4-10-39-21-22(34-25(39)38-9-5-7-20(31)18-38)35(2)26(42)40(23(21)41)11-6-8-36-12-14-37(15-13-36)24-32-16-19(17-33-24)27(28,29)30/h16-17,20H,5-15,18,31H2,1-2H3/t20-/m1/s1
• InChIKey: GADYMGJDEMGYOZ-HXUWFJFHSA-N
• XLogP: 0.87
• TPSA: 123.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione?

The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione (CID 162650857) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione.

What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione?

The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3ncc(C(F)(F)F)cn3)CC1)c(=O)n2C.

What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione?

The InChIKey is GADYMGJDEMGYOZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35F3N10O2/c1-3-4-10-39-21-22(34-25(39)38-9-5-7-20(31)18-38)35(2)26(42)40(23(21)41)11-6-8-36-12-14-37(15-13-36)24-32-16-19(17-33-24)27(28,29)30/h16-17,20H,5-15,18,31H2,1-2H3/t20-/m1/s1.

What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione?

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione has a molecular weight of 588.64 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]purine-2,6-dione is sourced from PubChem (CID 162650857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).