[2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid

C24H28N6O4 — CID 154456172

IUPAC[2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid
SMILESCOc1ccc(N(C(=O)O)c2ccnc(Nc3ccc(N4CCC(N)CC4)cc3)n2)c(OC)c1
InChIInChI=1S/C24H28N6O4/c1-33-19-7-8-20(21(15-19)34-2)30(24(31)32)22-9-12-26-23(28-22)27-17-3-5-18(6-4-17)29-13-10-16(25)11-14-29/h3-9,12,15-16H,10-11,13-14,25H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyGLUXIDBHAMGOME-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.98
Rot. Bonds7

About [2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid

[2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid (PubChem CID 154456172) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is [2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid.

Molecular Properties

Compound Name[2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid
PubChem CID154456172
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name[2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid
SMILESCOc1ccc(N(C(=O)O)c2ccnc(Nc3ccc(N4CCC(N)CC4)cc3)n2)c(OC)c1
InChIInChI=1S/C24H28N6O4/c1-33-19-7-8-20(21(15-19)34-2)30(24(31)32)22-9-12-26-23(28-22)27-17-3-5-18(6-4-17)29-13-10-16(25)11-14-29/h3-9,12,15-16H,10-11,13-14,25H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyGLUXIDBHAMGOME-UHFFFAOYSA-N
XLogP3.98
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.98
H-Bond Donors ≤ 53
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

(2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 69066257
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69072634
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69068245
(2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 11786835
pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 69201258
(2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 154456566
[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
CID 69066666
(2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 154456331
2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904779
[(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 69068425
(2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 69063441
(2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456184

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid?
The IUPAC name of [2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid (CID 154456172) is [2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid.
What is the SMILES notation for [2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid?
The canonical SMILES for [2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid is COc1ccc(N(C(=O)O)c2ccnc(Nc3ccc(N4CCC(N)CC4)cc3)n2)c(OC)c1.
What is the InChIKey of [2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid?
The InChIKey is GLUXIDBHAMGOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-33-19-7-8-20(21(15-19)34-2)30(24(31)32)22-9-12-26-23(28-22)27-17-3-5-18(6-4-17)29-13-10-16(25)11-14-29/h3-9,12,15-16H,10-11,13-14,25H2,1-2H3,(H,31,32)(H,26,27,28).
What are the key properties of [2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid?
[2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid has a molecular weight of 464.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid is sourced from PubChem (CID 154456172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).