N-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine

C17H22FN5 — CID 118665563

IUPACN-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine
SMILESCn1cnc2c(NCC34CC5CC(CC(C5)C3)C4)nc(F)nc21
InChIInChI=1S/C17H22FN5/c1-23-9-20-13-14(21-16(18)22-15(13)23)19-8-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H,19,21,22)
InChIKeyRAUJYCMMRGJNJL-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.13
Rot. Bonds3

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

N-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine (PubChem CID 118665563) has the molecular formula C17H22FN5 and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine
PubChem CID118665563
Molecular FormulaC17H22FN5
Molecular Weight315.40 g/mol
Exact Mass315.19
IUPAC NameN-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine
SMILESCn1cnc2c(NCC34CC5CC(CC(C5)C3)C4)nc(F)nc21
InChIInChI=1S/C17H22FN5/c1-23-9-20-13-14(21-16(18)22-15(13)23)19-8-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H,19,21,22)
InChIKeyRAUJYCMMRGJNJL-UHFFFAOYSA-N
XLogP3.13
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.13
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-methylpurin-6-amine?
The IUPAC name of N-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine (CID 118665563) is N-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine.
What is the SMILES notation for N-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine?
The canonical SMILES for N-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine is Cn1cnc2c(NCC34CC5CC(CC(C5)C3)C4)nc(F)nc21.
What is the InChIKey of N-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine?
The InChIKey is RAUJYCMMRGJNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5/c1-23-9-20-13-14(21-16(18)22-15(13)23)19-8-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H,19,21,22).
What are the key properties of N-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine?
N-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine has a molecular weight of 315.40 g/mol, XLogP of 3.13, 3 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-methylpurin-6-amine is sourced from PubChem (CID 118665563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).