4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C17H16ClN5O3 — CID 141132607

IUPAC4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESN#Cc1ccc(Nc2cc(OC3CCN(C(=O)O)CC3)ncn2)cc1Cl
InChIInChI=1S/C17H16ClN5O3/c18-14-7-12(2-1-11(14)9-19)22-15-8-16(21-10-20-15)26-13-3-5-23(6-4-13)17(24)25/h1-2,7-8,10,13H,3-6H2,(H,24,25)(H,20,21,22)
InChIKeyKTGABWWNCBQJHD-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.27
Rot. Bonds4

About 4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 141132607) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID141132607
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESN#Cc1ccc(Nc2cc(OC3CCN(C(=O)O)CC3)ncn2)cc1Cl
InChIInChI=1S/C17H16ClN5O3/c18-14-7-12(2-1-11(14)9-19)22-15-8-16(21-10-20-15)26-13-3-5-23(6-4-13)17(24)25/h1-2,7-8,10,13H,3-6H2,(H,24,25)(H,20,21,22)
InChIKeyKTGABWWNCBQJHD-UHFFFAOYSA-N
XLogP3.27
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141132528
4-[6-[(5-chloro-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141132530
4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 68819427
4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carboxylic acid
CID 87802411
2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87695655
4-(5-bromo-6-chloropyrazin-2-yl)oxypiperidine-1-carboxylic acid
CID 87848540
6-(1-methoxycarbonylpiperidin-4-yl)oxypyrimidine-4-carboxylic acid
CID 118917506
N-(3-chloro-4-cyanophenyl)-3-methylpiperidine-1-carboxamide
CID 47197271
2-chloro-4-[[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68803945
2-chloro-4-[1-(3-ethylpyridine-2-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 163931755
4-[6-(2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 68756271
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 141132607) is 4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is N#Cc1ccc(Nc2cc(OC3CCN(C(=O)O)CC3)ncn2)cc1Cl.
What is the InChIKey of 4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is KTGABWWNCBQJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c18-14-7-12(2-1-11(14)9-19)22-15-8-16(21-10-20-15)26-13-3-5-23(6-4-13)17(24)25/h1-2,7-8,10,13H,3-6H2,(H,24,25)(H,20,21,22).
What are the key properties of 4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 373.80 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 141132607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).