6-chloro-9-pent-4-ynylpurin-2-amine

C10H10ClN5 — CID 125495382

IUPAC6-chloro-9-pent-4-ynylpurin-2-amine
SMILESC#CCCCn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C10H10ClN5/c1-2-3-4-5-16-6-13-7-8(11)14-10(12)15-9(7)16/h1,6H,3-5H2,(H2,12,14,15)
InChIKeyMFWUDABIMBXEMV-UHFFFAOYSA-N
MW235.68 g/mol
LogP1.48
Rot. Bonds3

About 6-chloro-9-pent-4-ynylpurin-2-amine

6-chloro-9-pent-4-ynylpurin-2-amine (PubChem CID 125495382) has the molecular formula C10H10ClN5 and a molecular weight of 235.68 g/mol. Its IUPAC name is 6-chloro-9-pent-4-ynylpurin-2-amine.

Molecular Properties

Compound Name6-chloro-9-pent-4-ynylpurin-2-amine
PubChem CID125495382
Molecular FormulaC10H10ClN5
Molecular Weight235.68 g/mol
Exact Mass235.06
IUPAC Name6-chloro-9-pent-4-ynylpurin-2-amine
SMILESC#CCCCn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C10H10ClN5/c1-2-3-4-5-16-6-13-7-8(11)14-10(12)15-9(7)16/h1,6H,3-5H2,(H2,12,14,15)
InChIKeyMFWUDABIMBXEMV-UHFFFAOYSA-N
XLogP1.48
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.68
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-pentylpurin-2-amine
CID 139201177
9-pent-4-ynylpurin-6-amine
CID 91098853
6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine
CID 14408836
6-chloro-9-[3-[di(propan-2-yl)phosphorylmethoxy]propyl]purin-2-amine
CID 141106992
2-[2-(2-amino-6-chloropurin-9-yl)ethyl](114C)propane-1,3-diol
CID 10516417
5-[2-(2-amino-6-chloropurin-9-yl)ethyl]-1,3-dioxan-2-one
CID 10827890
6-chloro-9-[2-(2-methyl-1,3-dioxan-5-yl)ethyl]purin-2-amine
CID 11781483
9-butyl-6-ethynoxypurin-2-amine
CID 167178851
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
6-chloro-9-ethenylpurin-2-amine
CID 15374495
4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid
CID 22987935

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-pent-4-ynylpurin-2-amine?
The IUPAC name of 6-chloro-9-pent-4-ynylpurin-2-amine (CID 125495382) is 6-chloro-9-pent-4-ynylpurin-2-amine.
What is the SMILES notation for 6-chloro-9-pent-4-ynylpurin-2-amine?
The canonical SMILES for 6-chloro-9-pent-4-ynylpurin-2-amine is C#CCCCn1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of 6-chloro-9-pent-4-ynylpurin-2-amine?
The InChIKey is MFWUDABIMBXEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5/c1-2-3-4-5-16-6-13-7-8(11)14-10(12)15-9(7)16/h1,6H,3-5H2,(H2,12,14,15).
What are the key properties of 6-chloro-9-pent-4-ynylpurin-2-amine?
6-chloro-9-pent-4-ynylpurin-2-amine has a molecular weight of 235.68 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-pent-4-ynylpurin-2-amine is sourced from PubChem (CID 125495382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).