N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine

C16H16BrClN6 — CID 90332878

IUPACN-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine
SMILESClc1nc(NCc2ccc(Br)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C16H16BrClN6/c17-12-6-5-10(7-19-12)8-20-14-13-15(23-16(18)22-14)24(9-21-13)11-3-1-2-4-11/h5-7,9,11H,1-4,8H2,(H,20,22,23)
InChIKeyNNSFYJBLBQTQOI-UHFFFAOYSA-N
MW407.70 g/mol
LogP4.36
Rot. Bonds4

About N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine

N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine (PubChem CID 90332878) has the molecular formula C16H16BrClN6 and a molecular weight of 407.70 g/mol. Its IUPAC name is N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine.

Molecular Properties

Compound NameN-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine
PubChem CID90332878
Molecular FormulaC16H16BrClN6
Molecular Weight407.70 g/mol
Exact Mass406.03
IUPAC NameN-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine
SMILESClc1nc(NCc2ccc(Br)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C16H16BrClN6/c17-12-6-5-10(7-19-12)8-20-14-13-15(23-16(18)22-14)24(9-21-13)11-3-1-2-4-11/h5-7,9,11H,1-4,8H2,(H,20,22,23)
InChIKeyNNSFYJBLBQTQOI-UHFFFAOYSA-N
XLogP4.36
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
2-chloro-9-cyclopentyl-N-(3-phenylpropyl)purin-6-amine
CID 18473321
N-benzyl-9-cyclopentyl-2-iodopurin-6-amine
CID 6538908
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
6-(benzylamino)-9-cyclopentylpurine-2-carbonitrile
CID 24778185
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
3-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]propan-1-ol
CID 118589979
9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine
CID 141410278
2-[5-[[[2-[(2-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-2-pyridinyl]phenol
CID 154065175
9-cyclopentyl-N-[[6-(furan-3-yl)-3-pyridinyl]methyl]-2-piperazin-1-ylpurin-6-amine
CID 90332579

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine?
The IUPAC name of N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine (CID 90332878) is N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine.
What is the SMILES notation for N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine?
The canonical SMILES for N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine is Clc1nc(NCc2ccc(Br)nc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine?
The InChIKey is NNSFYJBLBQTQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN6/c17-12-6-5-10(7-19-12)8-20-14-13-15(23-16(18)22-14)24(9-21-13)11-3-1-2-4-11/h5-7,9,11H,1-4,8H2,(H,20,22,23).
What are the key properties of N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine?
N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine has a molecular weight of 407.70 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine is sourced from PubChem (CID 90332878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).