(3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid

C25H26N4O4 — CID 146423323

IUPAC(3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
SMILESCCOc1ncc(Nc2cc([C@H](CC)CC(=O)O)ccc2-c2ccc(C#N)c(OC)c2)cn1
InChIInChI=1S/C25H26N4O4/c1-4-16(12-24(30)31)17-8-9-21(18-6-7-19(13-26)23(11-18)32-3)22(10-17)29-20-14-27-25(28-15-20)33-5-2/h6-11,14-16,29H,4-5,12H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyCZTMQRVHLPILJO-MRXNPFEDSA-N
MW446.51 g/mol
LogP5.13
Rot. Bonds10

About (3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid

(3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid (PubChem CID 146423323) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
PubChem CID146423323
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
SMILESCCOc1ncc(Nc2cc([C@H](CC)CC(=O)O)ccc2-c2ccc(C#N)c(OC)c2)cn1
InChIInChI=1S/C25H26N4O4/c1-4-16(12-24(30)31)17-8-9-21(18-6-7-19(13-26)23(11-18)32-3)22(10-17)29-20-14-27-25(28-15-20)33-5-2/h6-11,14-16,29H,4-5,12H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyCZTMQRVHLPILJO-MRXNPFEDSA-N
XLogP5.13
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid 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

3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid
CID 146422256
(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid
CID 122594316
(3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
CID 146422379
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
CID 146422315
3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586945
(3S)-3-[3-[(2-methylpyrimidin-5-yl)amino]-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422230
3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422270
3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146423410
(3R)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146423409
(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[[2-(methoxymethyl)pyrimidin-5-yl]amino]phenyl]pentanoic acid
CID 146422389
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid
CID 122594405
(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422307

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid (CID 146423323) is (3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid is CCOc1ncc(Nc2cc([C@H](CC)CC(=O)O)ccc2-c2ccc(C#N)c(OC)c2)cn1.
What is the InChIKey of (3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid?
The InChIKey is CZTMQRVHLPILJO-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-4-16(12-24(30)31)17-8-9-21(18-6-7-19(13-26)23(11-18)32-3)22(10-17)29-20-14-27-25(28-15-20)33-5-2/h6-11,14-16,29H,4-5,12H2,1-3H3,(H,30,31)/t16-/m1/s1.
What are the key properties of (3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid?
(3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid has a molecular weight of 446.51 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 146423323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).