8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine

C24H23ClF2N6 — CID 58155605

IUPAC8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
SMILESCC(Nc1ncc2nc(-c3c(F)cccc3Cl)n(CC3CCNC3)c2n1)c1ccc(F)cc1
InChIInChI=1S/C24H23ClF2N6/c1-14(16-5-7-17(26)8-6-16)30-24-29-12-20-22(32-24)33(13-15-9-10-28-11-15)23(31-20)21-18(25)3-2-4-19(21)27/h2-8,12,14-15,28H,9-11,13H2,1H3,(H,29,30,32)
InChIKeyCBUXZBJOHBGEKW-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.21
Rot. Bonds6

About 8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine

8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine (PubChem CID 58155605) has the molecular formula C24H23ClF2N6 and a molecular weight of 468.94 g/mol. Its IUPAC name is 8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine.

Molecular Properties

Compound Name8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
PubChem CID58155605
Molecular FormulaC24H23ClF2N6
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
SMILESCC(Nc1ncc2nc(-c3c(F)cccc3Cl)n(CC3CCNC3)c2n1)c1ccc(F)cc1
InChIInChI=1S/C24H23ClF2N6/c1-14(16-5-7-17(26)8-6-16)30-24-29-12-20-22(32-24)33(13-15-9-10-28-11-15)23(31-20)21-18(25)3-2-4-19(21)27/h2-8,12,14-15,28H,9-11,13H2,1H3,(H,29,30,32)
InChIKeyCBUXZBJOHBGEKW-UHFFFAOYSA-N
XLogP5.21
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The IUPAC name of 8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine (CID 58155605) is 8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine.
What is the SMILES notation for 8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The canonical SMILES for 8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine is CC(Nc1ncc2nc(-c3c(F)cccc3Cl)n(CC3CCNC3)c2n1)c1ccc(F)cc1.
What is the InChIKey of 8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The InChIKey is CBUXZBJOHBGEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6/c1-14(16-5-7-17(26)8-6-16)30-24-29-12-20-22(32-24)33(13-15-9-10-28-11-15)23(31-20)21-18(25)3-2-4-19(21)27/h2-8,12,14-15,28H,9-11,13H2,1H3,(H,29,30,32).
What are the key properties of 8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine has a molecular weight of 468.94 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine is sourced from PubChem (CID 58155605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).