4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide

C27H29N7O3 — CID 18465325

IUPAC4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3c2ncn3C2CCCCO2)CC1
InChIInChI=1S/C27H29N7O3/c35-27(31-20-9-11-22(12-10-20)37-21-6-2-1-3-7-21)33-15-13-32(14-16-33)25-24-26(29-18-28-25)34(19-30-24)23-8-4-5-17-36-23/h1-3,6-7,9-12,18-19,23H,4-5,8,13-17H2,(H,31,35)
InChIKeyNUQFFQFHYWUURW-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.67
Rot. Bonds5

About 4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide

4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide (PubChem CID 18465325) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide
PubChem CID18465325
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3c2ncn3C2CCCCO2)CC1
InChIInChI=1S/C27H29N7O3/c35-27(31-20-9-11-22(12-10-20)37-21-6-2-1-3-7-21)33-15-13-32(14-16-33)25-24-26(29-18-28-25)34(19-30-24)23-8-4-5-17-36-23/h1-3,6-7,9-12,18-19,23H,4-5,8,13-17H2,(H,31,35)
InChIKeyNUQFFQFHYWUURW-UHFFFAOYSA-N
XLogP4.67
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide (CID 18465325) is 4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3c2ncn3C2CCCCO2)CC1.
What is the InChIKey of 4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The InChIKey is NUQFFQFHYWUURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c35-27(31-20-9-11-22(12-10-20)37-21-6-2-1-3-7-21)33-15-13-32(14-16-33)25-24-26(29-18-28-25)34(19-30-24)23-8-4-5-17-36-23/h1-3,6-7,9-12,18-19,23H,4-5,8,13-17H2,(H,31,35).
What are the key properties of 4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(oxan-2-yl)purin-6-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 18465325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).