2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine

C19H27ClFN5 — CID 118558846

IUPAC2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine
SMILESC[C@@H](Nc1nc(Cl)nc2ncn(CC3CCC(CF)CC3)c12)C1CCC1
InChIInChI=1S/C19H27ClFN5/c1-12(15-3-2-4-15)23-18-16-17(24-19(20)25-18)22-11-26(16)10-14-7-5-13(9-21)6-8-14/h11-15H,2-10H2,1H3,(H,23,24,25)/t12-,13?,14?/m1/s1
InChIKeyOQMXARIJTKIUGM-IYXRBSQSSA-N
MW379.91 g/mol
LogP4.86
Rot. Bonds6

About 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine

2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine (PubChem CID 118558846) has the molecular formula C19H27ClFN5 and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine
PubChem CID118558846
Molecular FormulaC19H27ClFN5
Molecular Weight379.91 g/mol
Exact Mass379.19
IUPAC Name2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine
SMILESC[C@@H](Nc1nc(Cl)nc2ncn(CC3CCC(CF)CC3)c12)C1CCC1
InChIInChI=1S/C19H27ClFN5/c1-12(15-3-2-4-15)23-18-16-17(24-19(20)25-18)22-11-26(16)10-14-7-5-13(9-21)6-8-14/h11-15H,2-10H2,1H3,(H,23,24,25)/t12-,13?,14?/m1/s1
InChIKeyOQMXARIJTKIUGM-IYXRBSQSSA-N
XLogP4.86
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine?
The IUPAC name of 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine (CID 118558846) is 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine.
What is the SMILES notation for 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine?
The canonical SMILES for 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine is C[C@@H](Nc1nc(Cl)nc2ncn(CC3CCC(CF)CC3)c12)C1CCC1.
What is the InChIKey of 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine?
The InChIKey is OQMXARIJTKIUGM-IYXRBSQSSA-N. The full InChI is InChI=1S/C19H27ClFN5/c1-12(15-3-2-4-15)23-18-16-17(24-19(20)25-18)22-11-26(16)10-14-7-5-13(9-21)6-8-14/h11-15H,2-10H2,1H3,(H,23,24,25)/t12-,13?,14?/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine?
2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine has a molecular weight of 379.91 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(fluoromethyl)cyclohexyl]methyl]purin-6-amine is sourced from PubChem (CID 118558846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).