9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine

C25H25Cl2FN6 — CID 58155492

IUPAC9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine
SMILESNCC1CCC(n2c(-c3c(Cl)cccc3Cl)nc3cnc(NCc4ccccc4F)nc32)CC1
InChIInChI=1S/C25H25Cl2FN6/c26-18-5-3-6-19(27)22(18)24-32-21-14-31-25(30-13-16-4-1-2-7-20(16)28)33-23(21)34(24)17-10-8-15(12-29)9-11-17/h1-7,14-15,17H,8-13,29H2,(H,30,31,33)
InChIKeyKZOPBUUVGMINKQ-UHFFFAOYSA-N
MW499.42 g/mol
LogP6.24
Rot. Bonds6

About 9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine

9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine (PubChem CID 58155492) has the molecular formula C25H25Cl2FN6 and a molecular weight of 499.42 g/mol. Its IUPAC name is 9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine.

Molecular Properties

Compound Name9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine
PubChem CID58155492
Molecular FormulaC25H25Cl2FN6
Molecular Weight499.42 g/mol
Exact Mass498.15
IUPAC Name9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine
SMILESNCC1CCC(n2c(-c3c(Cl)cccc3Cl)nc3cnc(NCc4ccccc4F)nc32)CC1
InChIInChI=1S/C25H25Cl2FN6/c26-18-5-3-6-19(27)22(18)24-32-21-14-31-25(30-13-16-4-1-2-7-20(16)28)33-23(21)34(24)17-10-8-15(12-29)9-11-17/h1-7,14-15,17H,8-13,29H2,(H,30,31,33)
InChIKeyKZOPBUUVGMINKQ-UHFFFAOYSA-N
XLogP6.24
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine?
The IUPAC name of 9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine (CID 58155492) is 9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine.
What is the SMILES notation for 9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine?
The canonical SMILES for 9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine is NCC1CCC(n2c(-c3c(Cl)cccc3Cl)nc3cnc(NCc4ccccc4F)nc32)CC1.
What is the InChIKey of 9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine?
The InChIKey is KZOPBUUVGMINKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN6/c26-18-5-3-6-19(27)22(18)24-32-21-14-31-25(30-13-16-4-1-2-7-20(16)28)33-23(21)34(24)17-10-8-15(12-29)9-11-17/h1-7,14-15,17H,8-13,29H2,(H,30,31,33).
What are the key properties of 9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine?
9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine has a molecular weight of 499.42 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(aminomethyl)cyclohexyl]-8-(2,6-dichlorophenyl)-N-[(2-fluorophenyl)methyl]purin-2-amine is sourced from PubChem (CID 58155492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).