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

C27H31N7O2S — CID 155525897

IUPACN-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCSCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C27H31N7O2S/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)
InChIKeyAREIPKJSJWXHTN-UHFFFAOYSA-N
MW517.66 g/mol
LogP4.33
Rot. Bonds6

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

N-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 155525897) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID155525897
Molecular FormulaC27H31N7O2S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC NameN-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCSCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C27H31N7O2S/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)
InChIKeyAREIPKJSJWXHTN-UHFFFAOYSA-N
XLogP4.33
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aminopyrimidine amide, 16
CID 16116847
Urea deriv. 21
CID 5329827
Urea deriv. 36
CID 5329842
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
N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
Jnk-IN-2
CID 57340680
FAK inhibitor 2
CID 138454791
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 7
CID 57340655
N-(4-acetylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 715270
8-Benzyl-2-[4-(4-methyl-piperazin-1-yl)-phenylamino]-5-oxo-5,8-dihydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid methylamide
CID 16059142

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (CID 155525897) is N-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCSCC5)cc4)n3)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is AREIPKJSJWXHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/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-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-acetylphenyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 4.33, 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-thiomorpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 155525897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).