1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid

C26H30N4O3 — CID 69293280

IUPAC1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2cnc(Nc3ccc(CC(C)N4CCC(C(=O)O)CC4)cc3)nc2)cc1
InChIInChI=1S/C26H30N4O3/c1-18(30-13-11-21(12-14-30)25(31)32)15-19-3-7-23(8-4-19)29-26-27-16-22(17-28-26)20-5-9-24(33-2)10-6-20/h3-10,16-18,21H,11-15H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyUXPKDTCTZVAQTL-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.62
Rot. Bonds8

About 1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid

1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid (PubChem CID 69293280) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid
PubChem CID69293280
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2cnc(Nc3ccc(CC(C)N4CCC(C(=O)O)CC4)cc3)nc2)cc1
InChIInChI=1S/C26H30N4O3/c1-18(30-13-11-21(12-14-30)25(31)32)15-19-3-7-23(8-4-19)29-26-27-16-22(17-28-26)20-5-9-24(33-2)10-6-20/h3-10,16-18,21H,11-15H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyUXPKDTCTZVAQTL-UHFFFAOYSA-N
XLogP4.62
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-(1-phenylpropan-2-yl)piperidine-4-carboxylic acid
CID 65053936
2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-1,2-di(piperidin-1-yl)ethanone
CID 69328589
1-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 84751496
1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 84751499
4-[5-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]pyridine-2-carbonyl]piperazine-1-carboxylic acid
CID 67365508
2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde
CID 87768559
N-(4-methoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53107326
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
1-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193922
(3R)-1-[(2R)-1-phenylpropan-2-yl]pyrrolidine-3-carboxylic acid
CID 129413681
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250762
1-[(2,5-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3877249

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid (CID 69293280) is 1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid is COc1ccc(-c2cnc(Nc3ccc(CC(C)N4CCC(C(=O)O)CC4)cc3)nc2)cc1.
What is the InChIKey of 1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is UXPKDTCTZVAQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18(30-13-11-21(12-14-30)25(31)32)15-19-3-7-23(8-4-19)29-26-27-16-22(17-28-26)20-5-9-24(33-2)10-6-20/h3-10,16-18,21H,11-15H2,1-2H3,(H,31,32)(H,27,28,29).
What are the key properties of 1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid?
1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]propan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69293280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).