8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine

C24H30ClFN6O — CID 139513808

IUPAC8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
SMILESCC1CCC(n2c(Nc3cc(F)cc(Cl)c3)nc3cnc(NC4(C)CCOCC4)nc32)CC1
InChIInChI=1S/C24H30ClFN6O/c1-15-3-5-19(6-4-15)32-21-20(29-23(32)28-18-12-16(25)11-17(26)13-18)14-27-22(30-21)31-24(2)7-9-33-10-8-24/h11-15,19H,3-10H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyMIVNYOSSBQRZAY-UHFFFAOYSA-N
MW473.00 g/mol
LogP6.09
Rot. Bonds5

About 8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine

8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine (PubChem CID 139513808) has the molecular formula C24H30ClFN6O and a molecular weight of 473.00 g/mol. Its IUPAC name is 8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine.

Molecular Properties

Compound Name8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
PubChem CID139513808
Molecular FormulaC24H30ClFN6O
Molecular Weight473.00 g/mol
Exact Mass472.22
IUPAC Name8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine
SMILESCC1CCC(n2c(Nc3cc(F)cc(Cl)c3)nc3cnc(NC4(C)CCOCC4)nc32)CC1
InChIInChI=1S/C24H30ClFN6O/c1-15-3-5-19(6-4-15)32-21-20(29-23(32)28-18-12-16(25)11-17(26)13-18)14-27-22(30-21)31-24(2)7-9-33-10-8-24/h11-15,19H,3-10H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyMIVNYOSSBQRZAY-UHFFFAOYSA-N
XLogP6.09
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.00
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The IUPAC name of 8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine (CID 139513808) is 8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine.
What is the SMILES notation for 8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The canonical SMILES for 8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine is CC1CCC(n2c(Nc3cc(F)cc(Cl)c3)nc3cnc(NC4(C)CCOCC4)nc32)CC1.
What is the InChIKey of 8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
The InChIKey is MIVNYOSSBQRZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN6O/c1-15-3-5-19(6-4-15)32-21-20(29-23(32)28-18-12-16(25)11-17(26)13-18)14-27-22(30-21)31-24(2)7-9-33-10-8-24/h11-15,19H,3-10H2,1-2H3,(H,28,29)(H,27,30,31).
What are the key properties of 8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine?
8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine has a molecular weight of 473.00 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-chloro-5-fluorophenyl)-9-(4-methylcyclohexyl)-2-N-(4-methyloxan-4-yl)purine-2,8-diamine is sourced from PubChem (CID 139513808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).