2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol

C27H32N8O — CID 155539272

IUPAC2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol
SMILESNC1CCC(Nc2nc(Nc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C27H32N8O/c28-17-9-11-18(12-10-17)32-27-33-25(24-26(34-27)35(16-30-24)20-5-1-2-6-20)31-19-13-14-22(29-15-19)21-7-3-4-8-23(21)36/h3-4,7-8,13-18,20,36H,1-2,5-6,9-12,28H2,(H2,31,32,33,34)
InChIKeyVSMMUEWROAQZNS-UHFFFAOYSA-N
MW484.61 g/mol
LogP5.13
Rot. Bonds6

About 2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol

2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol (PubChem CID 155539272) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol
PubChem CID155539272
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol
SMILESNC1CCC(Nc2nc(Nc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C27H32N8O/c28-17-9-11-18(12-10-17)32-27-33-25(24-26(34-27)35(16-30-24)20-5-1-2-6-20)31-19-13-14-22(29-15-19)21-7-3-4-8-23(21)36/h3-4,7-8,13-18,20,36H,1-2,5-6,9-12,28H2,(H2,31,32,33,34)
InChIKeyVSMMUEWROAQZNS-UHFFFAOYSA-N
XLogP5.13
TPSA126.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol?
The IUPAC name of 2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol (CID 155539272) is 2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol?
The canonical SMILES for 2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol is NC1CCC(Nc2nc(Nc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol?
The InChIKey is VSMMUEWROAQZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c28-17-9-11-18(12-10-17)32-27-33-25(24-26(34-27)35(16-30-24)20-5-1-2-6-20)31-19-13-14-22(29-15-19)21-7-3-4-8-23(21)36/h3-4,7-8,13-18,20,36H,1-2,5-6,9-12,28H2,(H2,31,32,33,34).
What are the key properties of 2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol?
2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol has a molecular weight of 484.61 g/mol, XLogP of 5.13, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol is sourced from PubChem (CID 155539272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).