2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol

C23H30ClN7O — CID 71817954

IUPAC2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol
SMILESNC1CCC(Nc2nc(NCc3cc(Cl)ccc3O)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C23H30ClN7O/c24-15-5-10-19(32)14(11-15)12-26-21-20-22(31(13-27-20)18-3-1-2-4-18)30-23(29-21)28-17-8-6-16(25)7-9-17/h5,10-11,13,16-18,32H,1-4,6-9,12,25H2,(H2,26,28,29,30)
InChIKeyNTFUBXCARKXYCA-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.59
Rot. Bonds6

About 2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol

2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol (PubChem CID 71817954) has the molecular formula C23H30ClN7O and a molecular weight of 455.99 g/mol. Its IUPAC name is 2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol
PubChem CID71817954
Molecular FormulaC23H30ClN7O
Molecular Weight455.99 g/mol
Exact Mass455.22
IUPAC Name2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol
SMILESNC1CCC(Nc2nc(NCc3cc(Cl)ccc3O)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C23H30ClN7O/c24-15-5-10-19(32)14(11-15)12-26-21-20-22(31(13-27-20)18-3-1-2-4-18)30-23(29-21)28-17-8-6-16(25)7-9-17/h5,10-11,13,16-18,32H,1-4,6-9,12,25H2,(H2,26,28,29,30)
InChIKeyNTFUBXCARKXYCA-UHFFFAOYSA-N
XLogP4.59
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol?
The IUPAC name of 2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol (CID 71817954) is 2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol is NC1CCC(Nc2nc(NCc3cc(Cl)ccc3O)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol?
The InChIKey is NTFUBXCARKXYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O/c24-15-5-10-19(32)14(11-15)12-26-21-20-22(31(13-27-20)18-3-1-2-4-18)30-23(29-21)28-17-8-6-16(25)7-9-17/h5,10-11,13,16-18,32H,1-4,6-9,12,25H2,(H2,26,28,29,30).
What are the key properties of 2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol?
2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol has a molecular weight of 455.99 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-4-chlorophenol is sourced from PubChem (CID 71817954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).