N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine

C17H14FN5 — CID 158581422

IUPACN-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine
SMILESFc1nc(NCc2ccccc2)c2ncn(C3=CCC=C3)c2n1
InChIInChI=1S/C17H14FN5/c18-17-21-15(19-10-12-6-2-1-3-7-12)14-16(22-17)23(11-20-14)13-8-4-5-9-13/h1-4,6-9,11H,5,10H2,(H,19,21,22)
InChIKeyXEMYGCFXANMJNV-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.38
Rot. Bonds4

About N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine

N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine (PubChem CID 158581422) has the molecular formula C17H14FN5 and a molecular weight of 307.33 g/mol. Its IUPAC name is N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine.

Molecular Properties

Compound NameN-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine
PubChem CID158581422
Molecular FormulaC17H14FN5
Molecular Weight307.33 g/mol
Exact Mass307.12
IUPAC NameN-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine
SMILESFc1nc(NCc2ccccc2)c2ncn(C3=CCC=C3)c2n1
InChIInChI=1S/C17H14FN5/c18-17-21-15(19-10-12-6-2-1-3-7-12)14-16(22-17)23(11-20-14)13-8-4-5-9-13/h1-4,6-9,11H,5,10H2,(H,19,21,22)
InChIKeyXEMYGCFXANMJNV-UHFFFAOYSA-N
XLogP3.38
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
6-N-benzyl-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091533
2-fluoro-9-(111C)methyl-N-(pyridin-3-ylmethyl)purin-6-amine
CID 140906921
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
CID 117086485
2-fluoro-N-[(4-fluorophenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441059
6-N-benzyl-9-phenyl-2-N-pyridin-3-ylpurine-2,6-diamine
CID 117083688
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893
6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine
CID 170538138
N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine
CID 162441026
6-N-benzyl-2-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117091551
N-benzyl-9-cyclopentyl-2-iodopurin-6-amine
CID 6538908

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine?
The IUPAC name of N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine (CID 158581422) is N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine.
What is the SMILES notation for N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine?
The canonical SMILES for N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine is Fc1nc(NCc2ccccc2)c2ncn(C3=CCC=C3)c2n1.
What is the InChIKey of N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine?
The InChIKey is XEMYGCFXANMJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5/c18-17-21-15(19-10-12-6-2-1-3-7-12)14-16(22-17)23(11-20-14)13-8-4-5-9-13/h1-4,6-9,11H,5,10H2,(H,19,21,22).
What are the key properties of N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine?
N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine has a molecular weight of 307.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine is sourced from PubChem (CID 158581422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).