2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine

C25H35N9O — CID 142432629

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(N4CCOCC4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C25H35N9O/c26-17-5-7-18(8-6-17)30-25-31-23(22-24(32-25)34(16-28-22)20-3-1-2-4-20)29-19-9-10-21(27-15-19)33-11-13-35-14-12-33/h9-10,15-18,20H,1-8,11-14,26H2,(H2,29,30,31,32)
InChIKeyKHKTWLOLJRTQKP-UHFFFAOYSA-N
MW477.62 g/mol
LogP3.60
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine (PubChem CID 142432629) has the molecular formula C25H35N9O and a molecular weight of 477.62 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine
PubChem CID142432629
Molecular FormulaC25H35N9O
Molecular Weight477.62 g/mol
Exact Mass477.30
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(N4CCOCC4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C25H35N9O/c26-17-5-7-18(8-6-17)30-25-31-23(22-24(32-25)34(16-28-22)20-3-1-2-4-20)29-19-9-10-21(27-15-19)33-11-13-35-14-12-33/h9-10,15-18,20H,1-8,11-14,26H2,(H2,29,30,31,32)
InChIKeyKHKTWLOLJRTQKP-UHFFFAOYSA-N
XLogP3.60
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine (CID 142432629) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine is NC1CCC(Nc2nc(Nc3ccc(N4CCOCC4)nc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine?
The InChIKey is KHKTWLOLJRTQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N9O/c26-17-5-7-18(8-6-17)30-25-31-23(22-24(32-25)34(16-28-22)20-3-1-2-4-20)29-19-9-10-21(27-15-19)33-11-13-35-14-12-33/h9-10,15-18,20H,1-8,11-14,26H2,(H2,29,30,31,32).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine has a molecular weight of 477.62 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine is sourced from PubChem (CID 142432629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).