8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine

C22H29FN6 — CID 70991955

IUPAC8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine
SMILESCC(C)Cn1c(Nc2ccccc2F)nc2cnc(NC3CCC(C)CC3)nc21
InChIInChI=1S/C22H29FN6/c1-14(2)13-29-20-19(27-22(29)26-18-7-5-4-6-17(18)23)12-24-21(28-20)25-16-10-8-15(3)9-11-16/h4-7,12,14-16H,8-11,13H2,1-3H3,(H,26,27)(H,24,25,28)
InChIKeyPKRVRWYDCJMFCQ-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.36
Rot. Bonds6

About 8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine

8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine (PubChem CID 70991955) has the molecular formula C22H29FN6 and a molecular weight of 396.51 g/mol. Its IUPAC name is 8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine
PubChem CID70991955
Molecular FormulaC22H29FN6
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Name8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine
SMILESCC(C)Cn1c(Nc2ccccc2F)nc2cnc(NC3CCC(C)CC3)nc21
InChIInChI=1S/C22H29FN6/c1-14(2)13-29-20-19(27-22(29)26-18-7-5-4-6-17(18)23)12-24-21(28-20)25-16-10-8-15(3)9-11-16/h4-7,12,14-16H,8-11,13H2,1-3H3,(H,26,27)(H,24,25,28)
InChIKeyPKRVRWYDCJMFCQ-UHFFFAOYSA-N
XLogP5.36
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine?
The IUPAC name of 8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine (CID 70991955) is 8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine.
What is the SMILES notation for 8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine?
The canonical SMILES for 8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine is CC(C)Cn1c(Nc2ccccc2F)nc2cnc(NC3CCC(C)CC3)nc21.
What is the InChIKey of 8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine?
The InChIKey is PKRVRWYDCJMFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6/c1-14(2)13-29-20-19(27-22(29)26-18-7-5-4-6-17(18)23)12-24-21(28-20)25-16-10-8-15(3)9-11-16/h4-7,12,14-16H,8-11,13H2,1-3H3,(H,26,27)(H,24,25,28).
What are the key properties of 8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine?
8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine has a molecular weight of 396.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine is sourced from PubChem (CID 70991955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).