N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine

C18H21N5O3 — CID 155799333

IUPACN-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
SMILESCOc1ccc(Nc2ncnc3c2ncn3CC2CCCO2)c(OC)c1
InChIInChI=1S/C18H21N5O3/c1-24-12-5-6-14(15(8-12)25-2)22-17-16-18(20-10-19-17)23(11-21-16)9-13-4-3-7-26-13/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,19,20,22)
InChIKeyKYGKJWXBARBEBQ-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.77
Rot. Bonds6

About N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine

N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine (PubChem CID 155799333) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
PubChem CID155799333
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
SMILESCOc1ccc(Nc2ncnc3c2ncn3CC2CCCO2)c(OC)c1
InChIInChI=1S/C18H21N5O3/c1-24-12-5-6-14(15(8-12)25-2)22-17-16-18(20-10-19-17)23(11-21-16)9-13-4-3-7-26-13/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,19,20,22)
InChIKeyKYGKJWXBARBEBQ-UHFFFAOYSA-N
XLogP2.77
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine?
The IUPAC name of N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine (CID 155799333) is N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine is COc1ccc(Nc2ncnc3c2ncn3CC2CCCO2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine?
The InChIKey is KYGKJWXBARBEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-24-12-5-6-14(15(8-12)25-2)22-17-16-18(20-10-19-17)23(11-21-16)9-13-4-3-7-26-13/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,19,20,22).
What are the key properties of N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine?
N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine has a molecular weight of 355.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine is sourced from PubChem (CID 155799333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).