N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine

C18H20FN5O — CID 138043646

IUPACN-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine
SMILESCC(Nc1ncnc2c1ncn2C)c1ccc(OCC2CC2)c(F)c1
InChIInChI=1S/C18H20FN5O/c1-11(23-17-16-18(21-9-20-17)24(2)10-22-16)13-5-6-15(14(19)7-13)25-8-12-3-4-12/h5-7,9-12H,3-4,8H2,1-2H3,(H,20,21,23)
InChIKeyCECZXWOKJVDMKV-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.46
Rot. Bonds6

About N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine

N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine (PubChem CID 138043646) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine.

Molecular Properties

Compound NameN-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine
PubChem CID138043646
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC NameN-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine
SMILESCC(Nc1ncnc2c1ncn2C)c1ccc(OCC2CC2)c(F)c1
InChIInChI=1S/C18H20FN5O/c1-11(23-17-16-18(21-9-20-17)24(2)10-22-16)13-5-6-15(14(19)7-13)25-8-12-3-4-12/h5-7,9-12H,3-4,8H2,1-2H3,(H,20,21,23)
InChIKeyCECZXWOKJVDMKV-UHFFFAOYSA-N
XLogP3.46
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine?
The IUPAC name of N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine (CID 138043646) is N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine.
What is the SMILES notation for N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine?
The canonical SMILES for N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine is CC(Nc1ncnc2c1ncn2C)c1ccc(OCC2CC2)c(F)c1.
What is the InChIKey of N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine?
The InChIKey is CECZXWOKJVDMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-11(23-17-16-18(21-9-20-17)24(2)10-22-16)13-5-6-15(14(19)7-13)25-8-12-3-4-12/h5-7,9-12H,3-4,8H2,1-2H3,(H,20,21,23).
What are the key properties of N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine?
N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine has a molecular weight of 341.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-9-methylpurin-6-amine is sourced from PubChem (CID 138043646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).