2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine

C27H32N8O2 — CID 46926661

IUPAC2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(c3ccccc3)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C27H32N8O2/c1-36-23-17-21(35-13-11-34(12-14-35)20-5-3-2-4-6-20)7-8-22(23)31-27-32-25-24(28-18-29-25)26(33-27)30-19-9-15-37-16-10-19/h2-8,17-19H,9-16H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyASMGHRQGBKSOLQ-UHFFFAOYSA-N
MW500.61 g/mol
LogP4.02
Rot. Bonds7

About 2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine

2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine (PubChem CID 46926661) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
PubChem CID46926661
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(c3ccccc3)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C27H32N8O2/c1-36-23-17-21(35-13-11-34(12-14-35)20-5-3-2-4-6-20)7-8-22(23)31-27-32-25-24(28-18-29-25)26(33-27)30-19-9-15-37-16-10-19/h2-8,17-19H,9-16H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyASMGHRQGBKSOLQ-UHFFFAOYSA-N
XLogP4.02
TPSA103.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine (CID 46926661) is 2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine is COc1cc(N2CCN(c3ccccc3)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1.
What is the InChIKey of 2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The InChIKey is ASMGHRQGBKSOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-36-23-17-21(35-13-11-34(12-14-35)20-5-3-2-4-6-20)7-8-22(23)31-27-32-25-24(28-18-29-25)26(33-27)30-19-9-15-37-16-10-19/h2-8,17-19H,9-16H2,1H3,(H3,28,29,30,31,32,33).
What are the key properties of 2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine has a molecular weight of 500.61 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(4-phenylpiperazin-1-yl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine is sourced from PubChem (CID 46926661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).