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

C27H31N7O3 — CID 155556296

IUPACN-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccccc1NC(=O)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C27H31N7O3/c1-20(35)23-4-2-3-5-24(23)30-27(36)34-14-12-33(13-15-34)25-10-11-28-26(31-25)29-21-6-8-22(9-7-21)32-16-18-37-19-17-32/h2-11H,12-19H2,1H3,(H,30,36)(H,28,29,31)
InChIKeyYDUIYLVVRYFTLO-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.61
Rot. Bonds6

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

N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 155556296) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID155556296
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC NameN-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccccc1NC(=O)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C27H31N7O3/c1-20(35)23-4-2-3-5-24(23)30-27(36)34-14-12-33(13-15-34)25-10-11-28-26(31-25)29-21-6-8-22(9-7-21)32-16-18-37-19-17-32/h2-11H,12-19H2,1H3,(H,30,36)(H,28,29,31)
InChIKeyYDUIYLVVRYFTLO-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

N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155549553
N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 167653626
N-(4-carbamoylphenyl)-4-[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175040828
N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 154637083
1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone
CID 167539559
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888936
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
N-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896423
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
4-(4-morpholin-4-ylpiperidin-1-yl)-N-phenylpyrimidin-2-amine
CID 58432936

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (CID 155556296) is N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccccc1NC(=O)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1.
What is the InChIKey of N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is YDUIYLVVRYFTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-20(35)23-4-2-3-5-24(23)30-27(36)34-14-12-33(13-15-34)25-10-11-28-26(31-25)29-21-6-8-22(9-7-21)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-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(2-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-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 155556296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).