2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine

C13H18ClN5 — CID 167889300

IUPAC2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine
SMILESCNc1nc(Cl)nc2c1ncn2CC1CCCCC1
InChIInChI=1S/C13H18ClN5/c1-15-11-10-12(18-13(14)17-11)19(8-16-10)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,15,17,18)
InChIKeyFNGVCCDFSOXCFD-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.10
Rot. Bonds3

About 2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine

2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine (PubChem CID 167889300) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine
PubChem CID167889300
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Name2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine
SMILESCNc1nc(Cl)nc2c1ncn2CC1CCCCC1
InChIInChI=1S/C13H18ClN5/c1-15-11-10-12(18-13(14)17-11)19(8-16-10)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,15,17,18)
InChIKeyFNGVCCDFSOXCFD-UHFFFAOYSA-N
XLogP3.10
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine?
The IUPAC name of 2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine (CID 167889300) is 2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine.
What is the SMILES notation for 2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine?
The canonical SMILES for 2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine is CNc1nc(Cl)nc2c1ncn2CC1CCCCC1.
What is the InChIKey of 2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine?
The InChIKey is FNGVCCDFSOXCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c1-15-11-10-12(18-13(14)17-11)19(8-16-10)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,15,17,18).
What are the key properties of 2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine?
2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine has a molecular weight of 279.77 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(cyclohexylmethyl)-N-methylpurin-6-amine is sourced from PubChem (CID 167889300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).