4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C24H22ClN5O3 — CID 143311008

IUPAC4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2cc(-c3cccc(N4Cc5cccc(Cl)c5C4=O)c3)ncn2)CC1
InChIInChI=1S/C24H22ClN5O3/c25-19-6-2-4-16-13-30(23(31)22(16)19)18-5-1-3-15(11-18)20-12-21(27-14-26-20)28-17-7-9-29(10-8-17)24(32)33/h1-6,11-12,14,17H,7-10,13H2,(H,32,33)(H,26,27,28)
InChIKeyTXODSPNOZIJMEP-UHFFFAOYSA-N
MW463.93 g/mol
LogP4.51
Rot. Bonds4

About 4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 143311008) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID143311008
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2cc(-c3cccc(N4Cc5cccc(Cl)c5C4=O)c3)ncn2)CC1
InChIInChI=1S/C24H22ClN5O3/c25-19-6-2-4-16-13-30(23(31)22(16)19)18-5-1-3-15(11-18)20-12-21(27-14-26-20)28-17-7-9-29(10-8-17)24(32)33/h1-6,11-12,14,17H,7-10,13H2,(H,32,33)(H,26,27,28)
InChIKeyTXODSPNOZIJMEP-UHFFFAOYSA-N
XLogP4.51
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

3-[[6-(3-chlorophenyl)pyrimidin-4-yl]amino]piperidine-1-carboxamide
CID 167891867
4-[(8-chloroquinolin-2-yl)amino]piperidine-1-carboxylic acid
CID 154249318
(2-chlorophenyl)-[4-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
CID 171334208
7-chloro-2-[3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]-3-pyridinyl]phenyl]-3H-isoindol-1-one
CID 69158959
tert-butyl 4-[(6-thiophen-3-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849937
N-tert-butyl-3-[6-(cyclohexylamino)pyrimidin-4-yl]benzamide
CID 53009873
6-[4-[(6-methylpyrimidin-4-yl)amino]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 126887868
[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-phenylmethanone
CID 91777425
6-[[1-(3-fluorophenyl)piperidin-4-yl]amino]pyrimidine-4-carboxylic acid
CID 167900008
4-[(4-methoxy-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 139925030
N-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methoxypyrimidin-4-amine
CID 171336312
3-[4-[(6-methylpyrimidin-4-yl)amino]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 126887533

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 143311008) is 4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCC(Nc2cc(-c3cccc(N4Cc5cccc(Cl)c5C4=O)c3)ncn2)CC1.
What is the InChIKey of 4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is TXODSPNOZIJMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c25-19-6-2-4-16-13-30(23(31)22(16)19)18-5-1-3-15(11-18)20-12-21(27-14-26-20)28-17-7-9-29(10-8-17)24(32)33/h1-6,11-12,14,17H,7-10,13H2,(H,32,33)(H,26,27,28).
What are the key properties of 4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 463.93 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 143311008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).