N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide

C27H31N7O3 — CID 154637078

IUPACN-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C27H31N7O3/c1-20(35)21-2-4-23(5-3-21)30-27(36)34-14-12-33(13-15-34)25-10-11-28-26(31-25)29-22-6-8-24(9-7-22)32-16-18-37-19-17-32/h2-11H,12-19H2,1H3,(H,30,36)(H,28,29,31)
InChIKeyVHEYXIOPTOLEIM-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.61
Rot. Bonds6

About N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154637078) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID154637078
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC NameN-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C27H31N7O3/c1-20(35)21-2-4-23(5-3-21)30-27(36)34-14-12-33(13-15-34)25-10-11-28-26(31-25)29-22-6-8-24(9-7-22)32-16-18-37-19-17-32/h2-11H,12-19H2,1H3,(H,30,36)(H,28,29,31)
InChIKeyVHEYXIOPTOLEIM-UHFFFAOYSA-N
XLogP3.61
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.61
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

Momelotinib
CID 25062766
XL019
CID 57990869
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CID 57991377
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
Aminopyrimidine amide, 16
CID 16116847
N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide
CID 24877326
N-(3-Tert-Butylphenyl)-4-Methyl-3-[6-(Morpholin-4-Yl)pyrimidin-4-Yl]benzamide
CID 129010136
PD-173952
CID 5328733
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
CID 11511524
5-[(2-methylphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 11974957
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](3-fluorophenyl)methanone
CID 11975201
5-acetamido-2-methyl-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)benzamide
CID 16116849

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (CID 154637078) is N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is VHEYXIOPTOLEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-20(35)21-2-4-23(5-3-21)30-27(36)34-14-12-33(13-15-34)25-10-11-28-26(31-25)29-22-6-8-24(9-7-22)32-16-18-37-19-17-32/h2-11H,12-19H2,1H3,(H,30,36)(H,28,29,31).
What are the key properties of N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154637078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).