1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one

C24H26N8O2 — CID 165000825

IUPAC1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one
SMILESCC(=O)CN(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C24H26N8O2/c1-17(33)15-29(2)22-21-23(32(16-26-21)19-7-9-25-10-8-19)28-24(27-22)31-13-11-30(12-14-31)18-3-5-20(34)6-4-18/h3-10,16,34H,11-15H2,1-2H3
InChIKeyDQGQGEPBSCVMIZ-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.27
Rot. Bonds6

About 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one

1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one (PubChem CID 165000825) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one.

Molecular Properties

Compound Name1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one
PubChem CID165000825
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one
SMILESCC(=O)CN(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C24H26N8O2/c1-17(33)15-29(2)22-21-23(32(16-26-21)19-7-9-25-10-8-19)28-24(27-22)31-13-11-30(12-14-31)18-3-5-20(34)6-4-18/h3-10,16,34H,11-15H2,1-2H3
InChIKeyDQGQGEPBSCVMIZ-UHFFFAOYSA-N
XLogP2.27
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one?
The IUPAC name of 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one (CID 165000825) is 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one.
What is the SMILES notation for 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one?
The canonical SMILES for 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one is CC(=O)CN(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.
What is the InChIKey of 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one?
The InChIKey is DQGQGEPBSCVMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-17(33)15-29(2)22-21-23(32(16-26-21)19-7-9-25-10-8-19)28-24(27-22)31-13-11-30(12-14-31)18-3-5-20(34)6-4-18/h3-10,16,34H,11-15H2,1-2H3.
What are the key properties of 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one?
1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one has a molecular weight of 458.53 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one is sourced from PubChem (CID 165000825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).