2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine

C13H20ClN5 — CID 82460304

IUPAC2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine
SMILESCCCCCNc1nc(Cl)nc2ncn(C(C)C)c12
InChIInChI=1S/C13H20ClN5/c1-4-5-6-7-15-11-10-12(18-13(14)17-11)16-8-19(10)9(2)3/h8-9H,4-7H2,1-3H3,(H,15,17,18)
InChIKeyJOQNOFUGMGQSEC-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.66
Rot. Bonds6

About 2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine

2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine (PubChem CID 82460304) has the molecular formula C13H20ClN5 and a molecular weight of 281.79 g/mol. Its IUPAC name is 2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine
PubChem CID82460304
Molecular FormulaC13H20ClN5
Molecular Weight281.79 g/mol
Exact Mass281.14
IUPAC Name2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine
SMILESCCCCCNc1nc(Cl)nc2ncn(C(C)C)c12
InChIInChI=1S/C13H20ClN5/c1-4-5-6-7-15-11-10-12(18-13(14)17-11)16-8-19(10)9(2)3/h8-9H,4-7H2,1-3H3,(H,15,17,18)
InChIKeyJOQNOFUGMGQSEC-UHFFFAOYSA-N
XLogP3.66
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(7-butan-2-yl-2-chloropurin-6-yl)amino]ethanol
CID 82460403
N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine
CID 82460318
7-butan-2-yl-2-chloro-N-ethylpurin-6-amine
CID 82460383
2-chloro-7-cyclopentyl-N-pentylpurin-6-amine
CID 82460484
2-chloro-N-octylpteridin-4-amine
CID 82459563
N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine
CID 82460256
2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine
CID 82460201
2-chloro-N,7-bis(2-methylpropyl)purin-6-amine
CID 82460374
2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
CID 113442702
2-chloro-7-cyclopentyl-N-(3-methoxypropyl)purin-6-amine
CID 82460490
3-[(2-chloro-7-cyclopentylpurin-6-yl)amino]propan-1-ol
CID 82460488
N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine
CID 113481188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine?
The IUPAC name of 2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine (CID 82460304) is 2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine is CCCCCNc1nc(Cl)nc2ncn(C(C)C)c12.
What is the InChIKey of 2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine?
The InChIKey is JOQNOFUGMGQSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5/c1-4-5-6-7-15-11-10-12(18-13(14)17-11)16-8-19(10)9(2)3/h8-9H,4-7H2,1-3H3,(H,15,17,18).
What are the key properties of 2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine?
2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine has a molecular weight of 281.79 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine is sourced from PubChem (CID 82460304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).