6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine

C25H30FN7O — CID 142017428

IUPAC6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCCC(COC)Nc1nc(N(F)Cc2ccc(-c3ccccc3)nc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C25H30FN7O/c1-5-20(15-34-4)29-25-30-23-22(28-16-32(23)17(2)3)24(31-25)33(26)14-18-11-12-21(27-13-18)19-9-7-6-8-10-19/h6-13,16-17,20H,5,14-15H2,1-4H3,(H,29,30,31)
InChIKeyPQHPQAXZZJCCAC-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.20
Rot. Bonds10

About 6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine

6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 142017428) has the molecular formula C25H30FN7O and a molecular weight of 463.56 g/mol. Its IUPAC name is 6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID142017428
Molecular FormulaC25H30FN7O
Molecular Weight463.56 g/mol
Exact Mass463.25
IUPAC Name6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCCC(COC)Nc1nc(N(F)Cc2ccc(-c3ccccc3)nc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C25H30FN7O/c1-5-20(15-34-4)29-25-30-23-22(28-16-32(23)17(2)3)24(31-25)33(26)14-18-11-12-21(27-13-18)19-9-7-6-8-10-19/h6-13,16-17,20H,5,14-15H2,1-4H3,(H,29,30,31)
InChIKeyPQHPQAXZZJCCAC-UHFFFAOYSA-N
XLogP5.20
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 142017428) is 6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CCC(COC)Nc1nc(N(F)Cc2ccc(-c3ccccc3)nc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is PQHPQAXZZJCCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O/c1-5-20(15-34-4)29-25-30-23-22(28-16-32(23)17(2)3)24(31-25)33(26)14-18-11-12-21(27-13-18)19-9-7-6-8-10-19/h6-13,16-17,20H,5,14-15H2,1-4H3,(H,29,30,31).
What are the key properties of 6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 463.56 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 142017428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).