N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine

C30H26Cl3FN6 — CID 68855735

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine
SMILESFc1ccc(Cl)cc1CNc1nc(-c2ccccc2)c2nc(-c3c(Cl)cccc3Cl)n(CC3CCCNC3)c2n1
InChIInChI=1S/C30H26Cl3FN6/c31-21-11-12-24(34)20(14-21)16-36-30-38-26(19-7-2-1-3-8-19)27-29(39-30)40(17-18-6-5-13-35-15-18)28(37-27)25-22(32)9-4-10-23(25)33/h1-4,7-12,14,18,35H,5-6,13,15-17H2,(H,36,38,39)
InChIKeyGYCSGSCTKFBCPL-UHFFFAOYSA-N
MW595.94 g/mol
LogP7.87
Rot. Bonds7

About N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine

N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine (PubChem CID 68855735) has the molecular formula C30H26Cl3FN6 and a molecular weight of 595.94 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine
PubChem CID68855735
Molecular FormulaC30H26Cl3FN6
Molecular Weight595.94 g/mol
Exact Mass594.13
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine
SMILESFc1ccc(Cl)cc1CNc1nc(-c2ccccc2)c2nc(-c3c(Cl)cccc3Cl)n(CC3CCCNC3)c2n1
InChIInChI=1S/C30H26Cl3FN6/c31-21-11-12-24(34)20(14-21)16-36-30-38-26(19-7-2-1-3-8-19)27-29(39-30)40(17-18-6-5-13-35-15-18)28(37-27)25-22(32)9-4-10-23(25)33/h1-4,7-12,14,18,35H,5-6,13,15-17H2,(H,36,38,39)
InChIKeyGYCSGSCTKFBCPL-UHFFFAOYSA-N
XLogP7.87
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.94
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine (CID 68855735) is N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine is Fc1ccc(Cl)cc1CNc1nc(-c2ccccc2)c2nc(-c3c(Cl)cccc3Cl)n(CC3CCCNC3)c2n1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine?
The InChIKey is GYCSGSCTKFBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3FN6/c31-21-11-12-24(34)20(14-21)16-36-30-38-26(19-7-2-1-3-8-19)27-29(39-30)40(17-18-6-5-13-35-15-18)28(37-27)25-22(32)9-4-10-23(25)33/h1-4,7-12,14,18,35H,5-6,13,15-17H2,(H,36,38,39).
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine has a molecular weight of 595.94 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine is sourced from PubChem (CID 68855735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).