5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid

C22H29ClN6O3 — CID 169085574

IUPAC5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
SMILESCOc1cc(Nc2ncc(Cl)c(C(=O)O)n2)ccc1N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C22H29ClN6O3/c1-27-7-5-16(6-8-27)28-9-11-29(12-10-28)18-4-3-15(13-19(18)32-2)25-22-24-14-17(23)20(26-22)21(30)31/h3-4,13-14,16H,5-12H2,1-2H3,(H,30,31)(H,24,25,26)
InChIKeyDXRLBLATXRWOHS-UHFFFAOYSA-N
MW460.97 g/mol
LogP2.80
Rot. Bonds6

About 5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid

5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid (PubChem CID 169085574) has the molecular formula C22H29ClN6O3 and a molecular weight of 460.97 g/mol. Its IUPAC name is 5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
PubChem CID169085574
Molecular FormulaC22H29ClN6O3
Molecular Weight460.97 g/mol
Exact Mass460.20
IUPAC Name5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
SMILESCOc1cc(Nc2ncc(Cl)c(C(=O)O)n2)ccc1N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C22H29ClN6O3/c1-27-7-5-16(6-8-27)28-9-11-29(12-10-28)18-4-3-15(13-19(18)32-2)25-22-24-14-17(23)20(26-22)21(30)31/h3-4,13-14,16H,5-12H2,1-2H3,(H,30,31)(H,24,25,26)
InChIKeyDXRLBLATXRWOHS-UHFFFAOYSA-N
XLogP2.80
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69070563
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 71713180
5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 129181130
N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533859
5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 163206458
5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 90164013
5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide
CID 169085575
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidin-2-amine
CID 141314522
3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide
CID 162664553
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid (CID 169085574) is 5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid is COc1cc(Nc2ncc(Cl)c(C(=O)O)n2)ccc1N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid?
The InChIKey is DXRLBLATXRWOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O3/c1-27-7-5-16(6-8-27)28-9-11-29(12-10-28)18-4-3-15(13-19(18)32-2)25-22-24-14-17(23)20(26-22)21(30)31/h3-4,13-14,16H,5-12H2,1-2H3,(H,30,31)(H,24,25,26).
What are the key properties of 5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid?
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid has a molecular weight of 460.97 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 169085574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).