3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

C23H26N6O2 — CID 110267356

IUPAC3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCCC2c2ccnc(Nc3cncnc3)n2)cc1
InChIInChI=1S/C23H26N6O2/c1-31-19-8-5-17(6-9-19)7-10-22(30)29-13-3-2-4-21(29)20-11-12-26-23(28-20)27-18-14-24-16-25-15-18/h5-6,8-9,11-12,14-16,21H,2-4,7,10,13H2,1H3,(H,26,27,28)
InChIKeyOZXMOUPDAXWONN-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.71
Rot. Bonds7

About 3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 110267356) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID110267356
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCCC2c2ccnc(Nc3cncnc3)n2)cc1
InChIInChI=1S/C23H26N6O2/c1-31-19-8-5-17(6-9-19)7-10-22(30)29-13-3-2-4-21(29)20-11-12-26-23(28-20)27-18-14-24-16-25-15-18/h5-6,8-9,11-12,14-16,21H,2-4,7,10,13H2,1H3,(H,26,27,28)
InChIKeyOZXMOUPDAXWONN-UHFFFAOYSA-N
XLogP3.71
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837864
4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 95838014
3-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125015542
4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N-pyrimidin-5-ylpyrimidin-2-amine
CID 110267149
3-(4-methoxyphenyl)-1-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 127252127
2-phenoxy-1-[(2R)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837637
2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837862
4-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]-N-methylpyrimidin-2-amine
CID 124951811
1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110254562
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95836937
3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 110218288
3-(4-methoxyphenyl)-1-[2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 110262802

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 110267356) is 3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCCCC2c2ccnc(Nc3cncnc3)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is OZXMOUPDAXWONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-31-19-8-5-17(6-9-19)7-10-22(30)29-13-3-2-4-21(29)20-11-12-26-23(28-20)27-18-14-24-16-25-15-18/h5-6,8-9,11-12,14-16,21H,2-4,7,10,13H2,1H3,(H,26,27,28).
What are the key properties of 3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 418.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110267356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).