9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine

C26H31FN6O — CID 170201590

IUPAC9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine
SMILESC=C(CCCCCn1cnc2c(N)nc(-c3ccoc3)nc21)NCc1cccc(C(C)(C)F)c1
InChIInChI=1S/C26H31FN6O/c1-18(29-15-19-9-7-10-21(14-19)26(2,3)27)8-5-4-6-12-33-17-30-22-23(28)31-24(32-25(22)33)20-11-13-34-16-20/h7,9-11,13-14,16-17,29H,1,4-6,8,12,15H2,2-3H3,(H2,28,31,32)
InChIKeyRGTRKSMTFBNFHV-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.74
Rot. Bonds11

About 9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine

9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine (PubChem CID 170201590) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is 9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine.

Molecular Properties

Compound Name9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine
PubChem CID170201590
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine
SMILESC=C(CCCCCn1cnc2c(N)nc(-c3ccoc3)nc21)NCc1cccc(C(C)(C)F)c1
InChIInChI=1S/C26H31FN6O/c1-18(29-15-19-9-7-10-21(14-19)26(2,3)27)8-5-4-6-12-33-17-30-22-23(28)31-24(32-25(22)33)20-11-13-34-16-20/h7,9-11,13-14,16-17,29H,1,4-6,8,12,15H2,2-3H3,(H2,28,31,32)
InChIKeyRGTRKSMTFBNFHV-UHFFFAOYSA-N
XLogP5.74
TPSA94.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine?
The IUPAC name of 9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine (CID 170201590) is 9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine.
What is the SMILES notation for 9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine?
The canonical SMILES for 9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine is C=C(CCCCCn1cnc2c(N)nc(-c3ccoc3)nc21)NCc1cccc(C(C)(C)F)c1.
What is the InChIKey of 9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine?
The InChIKey is RGTRKSMTFBNFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-18(29-15-19-9-7-10-21(14-19)26(2,3)27)8-5-4-6-12-33-17-30-22-23(28)31-24(32-25(22)33)20-11-13-34-16-20/h7,9-11,13-14,16-17,29H,1,4-6,8,12,15H2,2-3H3,(H2,28,31,32).
What are the key properties of 9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine?
9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine has a molecular weight of 462.57 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[[3-(2-fluoropropan-2-yl)phenyl]methylamino]hept-6-enyl]-2-(furan-3-yl)purin-6-amine is sourced from PubChem (CID 170201590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).