2-chloro-N,9-bis(prop-2-enyl)purin-6-amine

C11H12ClN5 — CID 10490871

IUPAC2-chloro-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(Cl)nc2c1ncn2CC=C
InChIInChI=1S/C11H12ClN5/c1-3-5-13-9-8-10(16-11(12)15-9)17(6-4-2)7-14-8/h3-4,7H,1-2,5-6H2,(H,13,15,16)
InChIKeyHTLKAEBCRRUTGN-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.26
Rot. Bonds5

About 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine

2-chloro-N,9-bis(prop-2-enyl)purin-6-amine (PubChem CID 10490871) has the molecular formula C11H12ClN5 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-N,9-bis(prop-2-enyl)purin-6-amine
PubChem CID10490871
Molecular FormulaC11H12ClN5
Molecular Weight249.70 g/mol
Exact Mass249.08
IUPAC Name2-chloro-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(Cl)nc2c1ncn2CC=C
InChIInChI=1S/C11H12ClN5/c1-3-5-13-9-8-10(16-11(12)15-9)17(6-4-2)7-14-8/h3-4,7H,1-2,5-6H2,(H,13,15,16)
InChIKeyHTLKAEBCRRUTGN-UHFFFAOYSA-N
XLogP2.26
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine
CID 10824613
N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine
CID 10505733
2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 87771428
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
N-benzyl-9-prop-2-enylpurin-6-amine
CID 1258251
2-[4-[6,11-dihydrobenzo[c][1]benzoxepin-11-yl(methyl)amino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
CID 54098309
6-prop-2-enoxy-9-prop-2-enylpurin-2-amine
CID 18365135
2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084564
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 23907939
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
9-[2-[[amino(ethoxy)phosphoryl]methoxy]ethyl]-6-N-prop-2-enylpurine-2,6-diamine
CID 143387019

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine?
The IUPAC name of 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine (CID 10490871) is 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine.
What is the SMILES notation for 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine?
The canonical SMILES for 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine is C=CCNc1nc(Cl)nc2c1ncn2CC=C.
What is the InChIKey of 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine?
The InChIKey is HTLKAEBCRRUTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5/c1-3-5-13-9-8-10(16-11(12)15-9)17(6-4-2)7-14-8/h3-4,7H,1-2,5-6H2,(H,13,15,16).
What are the key properties of 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine?
2-chloro-N,9-bis(prop-2-enyl)purin-6-amine has a molecular weight of 249.70 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine is sourced from PubChem (CID 10490871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).