4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C24H22FN5O4 — CID 141175584

IUPAC4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESC#Cc1c(Nc2ccc(-c3cc(OC)ccn3)cc2F)ncnc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C24H22FN5O4/c1-3-18-22(27-14-28-23(18)34-16-7-10-30(11-8-16)24(31)32)29-20-5-4-15(12-19(20)25)21-13-17(33-2)6-9-26-21/h1,4-6,9,12-14,16H,7-8,10-11H2,2H3,(H,31,32)(H,27,28,29)
InChIKeyBFHWRIUZAXRELT-UHFFFAOYSA-N
MW463.47 g/mol
LogP3.93
Rot. Bonds6

About 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 141175584) has the molecular formula C24H22FN5O4 and a molecular weight of 463.47 g/mol. Its IUPAC name is 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID141175584
Molecular FormulaC24H22FN5O4
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC Name4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESC#Cc1c(Nc2ccc(-c3cc(OC)ccn3)cc2F)ncnc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C24H22FN5O4/c1-3-18-22(27-14-28-23(18)34-16-7-10-30(11-8-16)24(31)32)29-20-5-4-15(12-19(20)25)21-13-17(33-2)6-9-26-21/h1,4-6,9,12-14,16H,7-8,10-11H2,2H3,(H,31,32)(H,27,28,29)
InChIKeyBFHWRIUZAXRELT-UHFFFAOYSA-N
XLogP3.93
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic 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

propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856797
4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87195262
4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 66896012
4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779490
propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856881
4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141105688
1-[4-[[4-[2-fluoro-4-[(2-pyrimidin-5-yl-4-pyridinyl)oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 164870293
propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58254524
4-[[2-(2-fluoro-4-methylsulfonylanilino)-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 141132562
4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779485
4-[(4-methoxy-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 139925030
[4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68533845

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 141175584) is 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is C#Cc1c(Nc2ccc(-c3cc(OC)ccn3)cc2F)ncnc1OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is BFHWRIUZAXRELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4/c1-3-18-22(27-14-28-23(18)34-16-7-10-30(11-8-16)24(31)32)29-20-5-4-15(12-19(20)25)21-13-17(33-2)6-9-26-21/h1,4-6,9,12-14,16H,7-8,10-11H2,2H3,(H,31,32)(H,27,28,29).
What are the key properties of 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 463.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 141175584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).