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

C24H24ClFN6 — CID 70794272

IUPAC8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
SMILESC[C@H](Nc1ncc2nc(-c3c(F)cccc3Cl)n(CC3CCNC3)c2n1)c1ccccc1
InChIInChI=1S/C24H24ClFN6/c1-15(17-6-3-2-4-7-17)29-24-28-13-20-22(31-24)32(14-16-10-11-27-12-16)23(30-20)21-18(25)8-5-9-19(21)26/h2-9,13,15-16,27H,10-12,14H2,1H3,(H,28,29,31)/t15-,16?/m0/s1
InChIKeyACSZPBIRMLFHHT-VYRBHSGPSA-N
MW450.95 g/mol
LogP5.07
Rot. Bonds6

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

8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine (PubChem CID 70794272) has the molecular formula C24H24ClFN6 and a molecular weight of 450.95 g/mol. Its IUPAC name is 8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine.

Molecular Properties

Compound Name8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
PubChem CID70794272
Molecular FormulaC24H24ClFN6
Molecular Weight450.95 g/mol
Exact Mass450.17
IUPAC Name8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
SMILESC[C@H](Nc1ncc2nc(-c3c(F)cccc3Cl)n(CC3CCNC3)c2n1)c1ccccc1
InChIInChI=1S/C24H24ClFN6/c1-15(17-6-3-2-4-7-17)29-24-28-13-20-22(31-24)32(14-16-10-11-27-12-16)23(30-20)21-18(25)8-5-9-19(21)26/h2-9,13,15-16,27H,10-12,14H2,1H3,(H,28,29,31)/t15-,16?/m0/s1
InChIKeyACSZPBIRMLFHHT-VYRBHSGPSA-N
XLogP5.07
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.07
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-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The IUPAC name of 8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine (CID 70794272) is 8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine.
What is the SMILES notation for 8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The canonical SMILES for 8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine is C[C@H](Nc1ncc2nc(-c3c(F)cccc3Cl)n(CC3CCNC3)c2n1)c1ccccc1.
What is the InChIKey of 8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The InChIKey is ACSZPBIRMLFHHT-VYRBHSGPSA-N. The full InChI is InChI=1S/C24H24ClFN6/c1-15(17-6-3-2-4-7-17)29-24-28-13-20-22(31-24)32(14-16-10-11-27-12-16)23(30-20)21-18(25)8-5-9-19(21)26/h2-9,13,15-16,27H,10-12,14H2,1H3,(H,28,29,31)/t15-,16?/m0/s1.
What are the key properties of 8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine has a molecular weight of 450.95 g/mol, XLogP of 5.07, 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-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine is sourced from PubChem (CID 70794272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).