9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine

C21H20ClN5O — CID 5271944

IUPAC9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine
SMILESCC(C)Oc1cccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)c1
InChIInChI=1S/C21H20ClN5O/c1-14(2)28-17-10-6-9-16(11-17)24-19-18-20(26-21(22)25-19)27(13-23-18)12-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H,24,25,26)
InChIKeyFGRVYPNAORNBIF-UHFFFAOYSA-N
MW393.88 g/mol
LogP5.06
Rot. Bonds6

About 9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine

9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine (PubChem CID 5271944) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine.

Molecular Properties

Compound Name9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine
PubChem CID5271944
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine
SMILESCC(C)Oc1cccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)c1
InChIInChI=1S/C21H20ClN5O/c1-14(2)28-17-10-6-9-16(11-17)24-19-18-20(26-21(22)25-19)27(13-23-18)12-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H,24,25,26)
InChIKeyFGRVYPNAORNBIF-UHFFFAOYSA-N
XLogP5.06
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.88
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine?
The IUPAC name of 9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine (CID 5271944) is 9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine.
What is the SMILES notation for 9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine?
The canonical SMILES for 9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine is CC(C)Oc1cccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)c1.
What is the InChIKey of 9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine?
The InChIKey is FGRVYPNAORNBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-14(2)28-17-10-6-9-16(11-17)24-19-18-20(26-21(22)25-19)27(13-23-18)12-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H,24,25,26).
What are the key properties of 9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine?
9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine has a molecular weight of 393.88 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine is sourced from PubChem (CID 5271944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).