3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol

C27H38N8O2 — CID 155515952

IUPAC3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol
SMILESNC1CCC(Nc2nc(Nc3cccc(CN4CCOCC4)c3)c3ncn(C4CCC(O)C4)c3n2)CC1
InChIInChI=1S/C27H38N8O2/c28-19-4-6-20(7-5-19)31-27-32-25(24-26(33-27)35(17-29-24)22-8-9-23(36)15-22)30-21-3-1-2-18(14-21)16-34-10-12-37-13-11-34/h1-3,14,17,19-20,22-23,36H,4-13,15-16,28H2,(H2,30,31,32,33)
InChIKeyJPUOHHOICAJELS-UHFFFAOYSA-N
MW506.66 g/mol
LogP3.17
Rot. Bonds7

About 3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol

3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol (PubChem CID 155515952) has the molecular formula C27H38N8O2 and a molecular weight of 506.66 g/mol. Its IUPAC name is 3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol
PubChem CID155515952
Molecular FormulaC27H38N8O2
Molecular Weight506.66 g/mol
Exact Mass506.31
IUPAC Name3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol
SMILESNC1CCC(Nc2nc(Nc3cccc(CN4CCOCC4)c3)c3ncn(C4CCC(O)C4)c3n2)CC1
InChIInChI=1S/C27H38N8O2/c28-19-4-6-20(7-5-19)31-27-32-25(24-26(33-27)35(17-29-24)22-8-9-23(36)15-22)30-21-3-1-2-18(14-21)16-34-10-12-37-13-11-34/h1-3,14,17,19-20,22-23,36H,4-13,15-16,28H2,(H2,30,31,32,33)
InChIKeyJPUOHHOICAJELS-UHFFFAOYSA-N
XLogP3.17
TPSA126.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol?
The IUPAC name of 3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol (CID 155515952) is 3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol.
What is the SMILES notation for 3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol?
The canonical SMILES for 3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol is NC1CCC(Nc2nc(Nc3cccc(CN4CCOCC4)c3)c3ncn(C4CCC(O)C4)c3n2)CC1.
What is the InChIKey of 3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol?
The InChIKey is JPUOHHOICAJELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O2/c28-19-4-6-20(7-5-19)31-27-32-25(24-26(33-27)35(17-29-24)22-8-9-23(36)15-22)30-21-3-1-2-18(14-21)16-34-10-12-37-13-11-34/h1-3,14,17,19-20,22-23,36H,4-13,15-16,28H2,(H2,30,31,32,33).
What are the key properties of 3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol?
3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol has a molecular weight of 506.66 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol is sourced from PubChem (CID 155515952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).