2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid

C26H23ClFN5O3S — CID 11635237

IUPAC2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(NC1CCN(Cc2ccccc2C(=O)O)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C26H23ClFN5O3S/c27-20-11-17(5-6-21(20)28)31-23-19-12-22(37-25(19)30-14-29-23)24(34)32-16-7-9-33(10-8-16)13-15-3-1-2-4-18(15)26(35)36/h1-6,11-12,14,16H,7-10,13H2,(H,32,34)(H,35,36)(H,29,30,31)
InChIKeyUDZZDZOBBAMTKS-UHFFFAOYSA-N
MW540.02 g/mol
LogP5.32
Rot. Bonds7

About 2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid

2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 11635237) has the molecular formula C26H23ClFN5O3S and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID11635237
Molecular FormulaC26H23ClFN5O3S
Molecular Weight540.02 g/mol
Exact Mass539.12
IUPAC Name2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(NC1CCN(Cc2ccccc2C(=O)O)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C26H23ClFN5O3S/c27-20-11-17(5-6-21(20)28)31-23-19-12-22(37-25(19)30-14-29-23)24(34)32-16-7-9-33(10-8-16)13-15-3-1-2-4-18(15)26(35)36/h1-6,11-12,14,16H,7-10,13H2,(H,32,34)(H,35,36)(H,29,30,31)
InChIKeyUDZZDZOBBAMTKS-UHFFFAOYSA-N
XLogP5.32
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-(3-chloro-4-fluoroanilino)-N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434015
4-(3-chloro-4-fluoroanilino)-N-[1-(3-oxobutan-2-yl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434064
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-(1H-indazol-6-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434085
4-(3-chloro-4-fluoroanilino)-N-[1-(dimethylamino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434081
tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67957205
4-[(3,4-difluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434029
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 55706590
N-(1-benzylpiperidin-4-yl)-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
CID 39085277
[1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
CID 22055286
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 33103568
4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]butanoic acid
CID 54210937

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid (CID 11635237) is 2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid is O=C(NC1CCN(Cc2ccccc2C(=O)O)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of 2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is UDZZDZOBBAMTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O3S/c27-20-11-17(5-6-21(20)28)31-23-19-12-22(37-25(19)30-14-29-23)24(34)32-16-7-9-33(10-8-16)13-15-3-1-2-4-18(15)26(35)36/h1-6,11-12,14,16H,7-10,13H2,(H,32,34)(H,35,36)(H,29,30,31).
What are the key properties of 2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid?
2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 540.02 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 11635237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).