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

C23H21ClF2N6 — CID 70794257

IUPAC8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
SMILESFc1ccc(CNc2ncc3nc(-c4c(F)cccc4Cl)n(CC4CCNC4)c3n2)cc1
InChIInChI=1S/C23H21ClF2N6/c24-17-2-1-3-18(26)20(17)22-30-19-12-29-23(28-11-14-4-6-16(25)7-5-14)31-21(19)32(22)13-15-8-9-27-10-15/h1-7,12,15,27H,8-11,13H2,(H,28,29,31)
InChIKeyWREJSTGJKRCISO-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.65
Rot. Bonds6

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

8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine (PubChem CID 70794257) has the molecular formula C23H21ClF2N6 and a molecular weight of 454.91 g/mol. Its IUPAC name is 8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine.

Molecular Properties

Compound Name8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
PubChem CID70794257
Molecular FormulaC23H21ClF2N6
Molecular Weight454.91 g/mol
Exact Mass454.15
IUPAC Name8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
SMILESFc1ccc(CNc2ncc3nc(-c4c(F)cccc4Cl)n(CC4CCNC4)c3n2)cc1
InChIInChI=1S/C23H21ClF2N6/c24-17-2-1-3-18(26)20(17)22-30-19-12-29-23(28-11-14-4-6-16(25)7-5-14)31-21(19)32(22)13-15-8-9-27-10-15/h1-7,12,15,27H,8-11,13H2,(H,28,29,31)
InChIKeyWREJSTGJKRCISO-UHFFFAOYSA-N
XLogP4.65
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.65
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-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The IUPAC name of 8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine (CID 70794257) is 8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine.
What is the SMILES notation for 8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The canonical SMILES for 8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine is Fc1ccc(CNc2ncc3nc(-c4c(F)cccc4Cl)n(CC4CCNC4)c3n2)cc1.
What is the InChIKey of 8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The InChIKey is WREJSTGJKRCISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6/c24-17-2-1-3-18(26)20(17)22-30-19-12-29-23(28-11-14-4-6-16(25)7-5-14)31-21(19)32(22)13-15-8-9-27-10-15/h1-7,12,15,27H,8-11,13H2,(H,28,29,31).
What are the key properties of 8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine has a molecular weight of 454.91 g/mol, XLogP of 4.65, 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-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine is sourced from PubChem (CID 70794257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).