N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine

C19H26FN5 — CID 118671233

IUPACN-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCC34CC5CC(CC(C5)C3)C4)nc(F)nc21
InChIInChI=1S/C19H26FN5/c1-11(2)25-10-22-15-16(23-18(20)24-17(15)25)21-9-19-6-12-3-13(7-19)5-14(4-12)8-19/h10-14H,3-9H2,1-2H3,(H,21,23,24)
InChIKeyFWJUZLOYJHYTHL-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.17
Rot. Bonds4

About N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine

N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine (PubChem CID 118671233) has the molecular formula C19H26FN5 and a molecular weight of 343.45 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine
PubChem CID118671233
Molecular FormulaC19H26FN5
Molecular Weight343.45 g/mol
Exact Mass343.22
IUPAC NameN-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCC34CC5CC(CC(C5)C3)C4)nc(F)nc21
InChIInChI=1S/C19H26FN5/c1-11(2)25-10-22-15-16(23-18(20)24-17(15)25)21-9-19-6-12-3-13(7-19)5-14(4-12)8-19/h10-14H,3-9H2,1-2H3,(H,21,23,24)
InChIKeyFWJUZLOYJHYTHL-UHFFFAOYSA-N
XLogP4.17
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine (CID 118671233) is N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCC34CC5CC(CC(C5)C3)C4)nc(F)nc21.
What is the InChIKey of N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine?
The InChIKey is FWJUZLOYJHYTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5/c1-11(2)25-10-22-15-16(23-18(20)24-17(15)25)21-9-19-6-12-3-13(7-19)5-14(4-12)8-19/h10-14H,3-9H2,1-2H3,(H,21,23,24).
What are the key properties of N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine?
N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine has a molecular weight of 343.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-fluoro-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 118671233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).