2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine

C30H33F2N7 — CID 10007160

IUPAC2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C30H33F2N7/c1-3-15-33-28-27-29(39(16-4-2)20-35-27)37-30(36-28)38-17-13-25(14-18-38)34-19-26(21-5-9-23(31)10-6-21)22-7-11-24(32)12-8-22/h3-12,20,25-26,34H,1-2,13-19H2,(H,33,36,37)
InChIKeyATAAXLOHXYSKEX-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.28
Rot. Bonds11

About 2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine

2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (PubChem CID 10007160) has the molecular formula C30H33F2N7 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine.

Molecular Properties

Compound Name2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
PubChem CID10007160
Molecular FormulaC30H33F2N7
Molecular Weight529.64 g/mol
Exact Mass529.28
IUPAC Name2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C30H33F2N7/c1-3-15-33-28-27-29(39(16-4-2)20-35-27)37-30(36-28)38-17-13-25(14-18-38)34-19-26(21-5-9-23(31)10-6-21)22-7-11-24(32)12-8-22/h3-12,20,25-26,34H,1-2,13-19H2,(H,33,36,37)
InChIKeyATAAXLOHXYSKEX-UHFFFAOYSA-N
XLogP5.28
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The IUPAC name of 2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (CID 10007160) is 2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine.
What is the SMILES notation for 2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The canonical SMILES for 2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is C=CCNc1nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2c1ncn2CC=C.
What is the InChIKey of 2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The InChIKey is ATAAXLOHXYSKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7/c1-3-15-33-28-27-29(39(16-4-2)20-35-27)37-30(36-28)38-17-13-25(14-18-38)34-19-26(21-5-9-23(31)10-6-21)22-7-11-24(32)12-8-22/h3-12,20,25-26,34H,1-2,13-19H2,(H,33,36,37).
What are the key properties of 2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine has a molecular weight of 529.64 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is sourced from PubChem (CID 10007160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).