1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

C24H27N5O2 — CID 71092932

IUPAC1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C24H27N5O2/c1-17(30)29-13-11-18(12-14-29)15-26-24-22(23(25)27-16-28-24)19-7-9-21(10-8-19)31-20-5-3-2-4-6-20/h2-10,16,18H,11-15H2,1H3,(H3,25,26,27,28)
InChIKeyVGWLAVXDFVZWSA-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.19
Rot. Bonds6

About 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 71092932) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID71092932
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C24H27N5O2/c1-17(30)29-13-11-18(12-14-29)15-26-24-22(23(25)27-16-28-24)19-7-9-21(10-8-19)31-20-5-3-2-4-6-20/h2-10,16,18H,11-15H2,1H3,(H3,25,26,27,28)
InChIKeyVGWLAVXDFVZWSA-UHFFFAOYSA-N
XLogP4.19
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (CID 71092932) is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is VGWLAVXDFVZWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-17(30)29-13-11-18(12-14-29)15-26-24-22(23(25)27-16-28-24)19-7-9-21(10-8-19)31-20-5-3-2-4-6-20/h2-10,16,18H,11-15H2,1H3,(H3,25,26,27,28).
What are the key properties of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 417.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71092932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).