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

C36H39N7 — CID 10603122

IUPACN,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine
SMILESC=CCNc1nc(N2CCC(NCC(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C36H39N7/c1-3-22-37-33-32-34(43(23-4-2)27-39-32)41-35(40-33)42-24-20-31(21-25-42)38-26-36(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h3-19,27,31,38H,1-2,20-26H2,(H,37,40,41)
InChIKeyWSZOQRFRJXPNEG-UHFFFAOYSA-N
MW569.76 g/mol
LogP6.20
Rot. Bonds12

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

N,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine (PubChem CID 10603122) has the molecular formula C36H39N7 and a molecular weight of 569.76 g/mol. Its IUPAC name is N,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine.

Molecular Properties

Compound NameN,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine
PubChem CID10603122
Molecular FormulaC36H39N7
Molecular Weight569.76 g/mol
Exact Mass569.33
IUPAC NameN,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine
SMILESC=CCNc1nc(N2CCC(NCC(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C36H39N7/c1-3-22-37-33-32-34(43(23-4-2)27-39-32)41-35(40-33)42-24-20-31(21-25-42)38-26-36(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h3-19,27,31,38H,1-2,20-26H2,(H,37,40,41)
InChIKeyWSZOQRFRJXPNEG-UHFFFAOYSA-N
XLogP6.20
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.76
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine?
The IUPAC name of N,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine (CID 10603122) is N,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine.
What is the SMILES notation for N,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine?
The canonical SMILES for N,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine is C=CCNc1nc(N2CCC(NCC(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)nc2c1ncn2CC=C.
What is the InChIKey of N,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine?
The InChIKey is WSZOQRFRJXPNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7/c1-3-22-37-33-32-34(43(23-4-2)27-39-32)41-35(40-33)42-24-20-31(21-25-42)38-26-36(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h3-19,27,31,38H,1-2,20-26H2,(H,37,40,41).
What are the key properties of N,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine?
N,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine has a molecular weight of 569.76 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,9-bis(prop-2-enyl)-2-[4-(2,2,2-triphenylethylamino)piperidin-1-yl]purin-6-amine is sourced from PubChem (CID 10603122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).