2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine

C17H20ClN5O2 — CID 18002244

IUPAC2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
SMILESCCCn1cnc2c(NCc3ccc(OC)c(OC)c3)nc(Cl)nc21
InChIInChI=1S/C17H20ClN5O2/c1-4-7-23-10-20-14-15(21-17(18)22-16(14)23)19-9-11-5-6-12(24-2)13(8-11)25-3/h5-6,8,10H,4,7,9H2,1-3H3,(H,19,21,22)
InChIKeyQBTZDNPFXMJLKA-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.52
Rot. Bonds7

About 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine

2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine (PubChem CID 18002244) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
PubChem CID18002244
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
SMILESCCCn1cnc2c(NCc3ccc(OC)c(OC)c3)nc(Cl)nc21
InChIInChI=1S/C17H20ClN5O2/c1-4-7-23-10-20-14-15(21-17(18)22-16(14)23)19-9-11-5-6-12(24-2)13(8-11)25-3/h5-6,8,10H,4,7,9H2,1-3H3,(H,19,21,22)
InChIKeyQBTZDNPFXMJLKA-UHFFFAOYSA-N
XLogP3.52
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine?
The IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine (CID 18002244) is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine.
What is the SMILES notation for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine?
The canonical SMILES for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine is CCCn1cnc2c(NCc3ccc(OC)c(OC)c3)nc(Cl)nc21.
What is the InChIKey of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine?
The InChIKey is QBTZDNPFXMJLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-4-7-23-10-20-14-15(21-17(18)22-16(14)23)19-9-11-5-6-12(24-2)13(8-11)25-3/h5-6,8,10H,4,7,9H2,1-3H3,(H,19,21,22).
What are the key properties of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine?
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine has a molecular weight of 361.83 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine is sourced from PubChem (CID 18002244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).