4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid

C26H25N5O5 — CID 77283069

IUPAC4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid
SMILESCC(O)C(=O)N1CCC(Oc2ccc(-c3ccnc(Nc4ccc(C(=O)O)cc4)n3)cc2C#N)CC1
InChIInChI=1S/C26H25N5O5/c1-16(32)24(33)31-12-9-21(10-13-31)36-23-7-4-18(14-19(23)15-27)22-8-11-28-26(30-22)29-20-5-2-17(3-6-20)25(34)35/h2-8,11,14,16,21,32H,9-10,12-13H2,1H3,(H,34,35)(H,28,29,30)
InChIKeyFAXWCLQTICCQKY-UHFFFAOYSA-N
MW487.52 g/mol
LogP3.21
Rot. Bonds7

About 4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid

4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 77283069) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid
PubChem CID77283069
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Name4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid
SMILESCC(O)C(=O)N1CCC(Oc2ccc(-c3ccnc(Nc4ccc(C(=O)O)cc4)n3)cc2C#N)CC1
InChIInChI=1S/C26H25N5O5/c1-16(32)24(33)31-12-9-21(10-13-31)36-23-7-4-18(14-19(23)15-27)22-8-11-28-26(30-22)29-20-5-2-17(3-6-20)25(34)35/h2-8,11,14,16,21,32H,9-10,12-13H2,1H3,(H,34,35)(H,28,29,30)
InChIKeyFAXWCLQTICCQKY-UHFFFAOYSA-N
XLogP3.21
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 140654758
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 70873736
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
CID 138561265
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 138576476
2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
CID 138576864
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 159872137
tert-butyl (3R)-3-[2-cyano-4-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 70912815
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 175026627
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114792
2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
CID 67115684
tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 150935216

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid (CID 77283069) is 4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid is CC(O)C(=O)N1CCC(Oc2ccc(-c3ccnc(Nc4ccc(C(=O)O)cc4)n3)cc2C#N)CC1.
What is the InChIKey of 4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is FAXWCLQTICCQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-16(32)24(33)31-12-9-21(10-13-31)36-23-7-4-18(14-19(23)15-27)22-8-11-28-26(30-22)29-20-5-2-17(3-6-20)25(34)35/h2-8,11,14,16,21,32H,9-10,12-13H2,1H3,(H,34,35)(H,28,29,30).
What are the key properties of 4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid?
4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 487.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 77283069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).