6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine

C27H38N8O2 — CID 68525981

IUPAC6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(CC3CCOC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C27H38N8O2/c1-36-23-15-21(35-12-10-34(11-13-35)16-19-9-14-37-17-19)7-8-22(23)31-27-32-25-24(28-18-29-25)26(33-27)30-20-5-3-2-4-6-20/h7-8,15,18-20H,2-6,9-14,16-17H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyOOKFETVTUPUMHG-UHFFFAOYSA-N
MW506.66 g/mol
LogP4.01
Rot. Bonds8

About 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine

6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine (PubChem CID 68525981) has the molecular formula C27H38N8O2 and a molecular weight of 506.66 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine
PubChem CID68525981
Molecular FormulaC27H38N8O2
Molecular Weight506.66 g/mol
Exact Mass506.31
IUPAC Name6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(CC3CCOC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C27H38N8O2/c1-36-23-15-21(35-12-10-34(11-13-35)16-19-9-14-37-17-19)7-8-22(23)31-27-32-25-24(28-18-29-25)26(33-27)30-20-5-3-2-4-6-20/h7-8,15,18-20H,2-6,9-14,16-17H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyOOKFETVTUPUMHG-UHFFFAOYSA-N
XLogP4.01
TPSA103.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 54.01
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-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine (CID 68525981) is 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine is COc1cc(N2CCN(CC3CCOC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
The InChIKey is OOKFETVTUPUMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O2/c1-36-23-15-21(35-12-10-34(11-13-35)16-19-9-14-37-17-19)7-8-22(23)31-27-32-25-24(28-18-29-25)26(33-27)30-20-5-3-2-4-6-20/h7-8,15,18-20H,2-6,9-14,16-17H2,1H3,(H3,28,29,30,31,32,33).
What are the key properties of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine has a molecular weight of 506.66 g/mol, XLogP of 4.01, 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-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 68525981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).