ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine

C24H29F2N5 — CID 142869745

IUPACethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine
SMILESCC.CC.Cc1cc(F)ccc1-c1nc(NCc2ccc(F)cc2)c2ncn(C)c2n1
InChIInChI=1S/C20H17F2N5.2C2H6/c1-12-9-15(22)7-8-16(12)18-25-19(17-20(26-18)27(2)11-24-17)23-10-13-3-5-14(21)6-4-13;2*1-2/h3-9,11H,10H2,1-2H3,(H,23,25,26);2*1-2H3
InChIKeyXDYUMIMVIKJPPG-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.28
Rot. Bonds4

About ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine

ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine (PubChem CID 142869745) has the molecular formula C24H29F2N5 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine.

Molecular Properties

Compound Nameethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine
PubChem CID142869745
Molecular FormulaC24H29F2N5
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Nameethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine
SMILESCC.CC.Cc1cc(F)ccc1-c1nc(NCc2ccc(F)cc2)c2ncn(C)c2n1
InChIInChI=1S/C20H17F2N5.2C2H6/c1-12-9-15(22)7-8-16(12)18-25-19(17-20(26-18)27(2)11-24-17)23-10-13-3-5-14(21)6-4-13;2*1-2/h3-9,11H,10H2,1-2H3,(H,23,25,26);2*1-2H3
InChIKeyXDYUMIMVIKJPPG-UHFFFAOYSA-N
XLogP6.28
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine?
The IUPAC name of ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine (CID 142869745) is ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine.
What is the SMILES notation for ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine?
The canonical SMILES for ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine is CC.CC.Cc1cc(F)ccc1-c1nc(NCc2ccc(F)cc2)c2ncn(C)c2n1.
What is the InChIKey of ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine?
The InChIKey is XDYUMIMVIKJPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5.2C2H6/c1-12-9-15(22)7-8-16(12)18-25-19(17-20(26-18)27(2)11-24-17)23-10-13-3-5-14(21)6-4-13;2*1-2/h3-9,11H,10H2,1-2H3,(H,23,25,26);2*1-2H3.
What are the key properties of ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine?
ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine has a molecular weight of 425.53 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine is sourced from PubChem (CID 142869745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).