4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid

C24H27N5O4 — CID 66637738

IUPAC4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid
SMILESCOc1cccc(Nc2nc(Nc3ccc(OC4CCN(C(=O)O)CC4)cc3)ncc2C)c1
InChIInChI=1S/C24H27N5O4/c1-16-15-25-23(28-22(16)26-18-4-3-5-21(14-18)32-2)27-17-6-8-19(9-7-17)33-20-10-12-29(13-11-20)24(30)31/h3-9,14-15,20H,10-13H2,1-2H3,(H,30,31)(H2,25,26,27,28)
InChIKeyPOEPXGCZOBPXPD-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.80
Rot. Bonds7

About 4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid

4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid (PubChem CID 66637738) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid
PubChem CID66637738
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid
SMILESCOc1cccc(Nc2nc(Nc3ccc(OC4CCN(C(=O)O)CC4)cc3)ncc2C)c1
InChIInChI=1S/C24H27N5O4/c1-16-15-25-23(28-22(16)26-18-4-3-5-21(14-18)32-2)27-17-6-8-19(9-7-17)33-20-10-12-29(13-11-20)24(30)31/h3-9,14-15,20H,10-13H2,1-2H3,(H,30,31)(H2,25,26,27,28)
InChIKeyPOEPXGCZOBPXPD-UHFFFAOYSA-N
XLogP4.80
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid with MolForge

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Related Compounds

N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]-5-methoxyphenyl]-morpholin-4-ylmethanone
CID 68754670
3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190601
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 123184963
1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one
CID 89432659
N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722339
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
4-N-(3-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chlorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-(4-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenol
CID 161465971
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenoxy]pent-3-en-2-one
CID 123237874
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid (CID 66637738) is 4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid is COc1cccc(Nc2nc(Nc3ccc(OC4CCN(C(=O)O)CC4)cc3)ncc2C)c1.
What is the InChIKey of 4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid?
The InChIKey is POEPXGCZOBPXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-16-15-25-23(28-22(16)26-18-4-3-5-21(14-18)32-2)27-17-6-8-19(9-7-17)33-20-10-12-29(13-11-20)24(30)31/h3-9,14-15,20H,10-13H2,1-2H3,(H,30,31)(H2,25,26,27,28).
What are the key properties of 4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid?
4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 66637738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).