2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine

C27H38N8O — CID 133081975

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C27H38N8O/c28-20-7-11-22(12-8-20)31-27-32-25(24-26(33-27)35(18-29-24)23-3-1-2-4-23)30-21-9-5-19(6-10-21)17-34-13-15-36-16-14-34/h5-6,9-10,18,20,22-23H,1-4,7-8,11-17,28H2,(H2,30,31,32,33)
InChIKeySAEGVASGMTZGFI-UHFFFAOYSA-N
MW490.66 g/mol
LogP4.20
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine (PubChem CID 133081975) has the molecular formula C27H38N8O and a molecular weight of 490.66 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
PubChem CID133081975
Molecular FormulaC27H38N8O
Molecular Weight490.66 g/mol
Exact Mass490.32
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C27H38N8O/c28-20-7-11-22(12-8-20)31-27-32-25(24-26(33-27)35(18-29-24)23-3-1-2-4-23)30-21-9-5-19(6-10-21)17-34-13-15-36-16-14-34/h5-6,9-10,18,20,22-23H,1-4,7-8,11-17,28H2,(H2,30,31,32,33)
InChIKeySAEGVASGMTZGFI-UHFFFAOYSA-N
XLogP4.20
TPSA106.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine (CID 133081975) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine is NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine?
The InChIKey is SAEGVASGMTZGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O/c28-20-7-11-22(12-8-20)31-27-32-25(24-26(33-27)35(18-29-24)23-3-1-2-4-23)30-21-9-5-19(6-10-21)17-34-13-15-36-16-14-34/h5-6,9-10,18,20,22-23H,1-4,7-8,11-17,28H2,(H2,30,31,32,33).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine has a molecular weight of 490.66 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine is sourced from PubChem (CID 133081975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).