6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine

C28H40N8O2 — CID 68750996

IUPAC6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCC(CN3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H40N8O2/c1-37-24-17-22(36-11-9-20(10-12-36)18-35-13-15-38-16-14-35)7-8-23(24)32-28-33-26-25(29-19-30-26)27(34-28)31-21-5-3-2-4-6-21/h7-8,17,19-21H,2-6,9-16,18H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyOLOBPNVGBFMVHS-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.40
Rot. Bonds8

About 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine

6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine (PubChem CID 68750996) has the molecular formula C28H40N8O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine
PubChem CID68750996
Molecular FormulaC28H40N8O2
Molecular Weight520.68 g/mol
Exact Mass520.33
IUPAC Name6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCC(CN3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C28H40N8O2/c1-37-24-17-22(36-11-9-20(10-12-36)18-35-13-15-38-16-14-35)7-8-23(24)32-28-33-26-25(29-19-30-26)27(34-28)31-21-5-3-2-4-6-21/h7-8,17,19-21H,2-6,9-16,18H2,1H3,(H3,29,30,31,32,33,34)
InChIKeyOLOBPNVGBFMVHS-UHFFFAOYSA-N
XLogP4.40
TPSA103.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine (CID 68750996) is 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine is COc1cc(N2CCC(CN3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine?
The InChIKey is OLOBPNVGBFMVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O2/c1-37-24-17-22(36-11-9-20(10-12-36)18-35-13-15-38-16-14-35)7-8-23(24)32-28-33-26-25(29-19-30-26)27(34-28)31-21-5-3-2-4-6-21/h7-8,17,19-21H,2-6,9-16,18H2,1H3,(H3,29,30,31,32,33,34).
What are the key properties of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine?
6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine has a molecular weight of 520.68 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 68750996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).