2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C28H33N7O3 — CID 167577161

IUPAC2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(CC(=O)N2CCN(c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3N)CC2)cc1
InChIInChI=1S/C28H33N7O3/c1-20(36)22-4-2-21(3-5-22)18-26(37)34-10-12-35(13-11-34)27-25(29)19-30-28(32-27)31-23-6-8-24(9-7-23)33-14-16-38-17-15-33/h2-9,19H,10-18,29H2,1H3,(H,30,31,32)
InChIKeyGRTLJCIIUAAKJN-UHFFFAOYSA-N
MW515.62 g/mol
LogP2.73
Rot. Bonds7

About 2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 167577161) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID167577161
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(CC(=O)N2CCN(c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3N)CC2)cc1
InChIInChI=1S/C28H33N7O3/c1-20(36)22-4-2-21(3-5-22)18-26(37)34-10-12-35(13-11-34)27-25(29)19-30-28(32-27)31-23-6-8-24(9-7-23)33-14-16-38-17-15-33/h2-9,19H,10-18,29H2,1H3,(H,30,31,32)
InChIKeyGRTLJCIIUAAKJN-UHFFFAOYSA-N
XLogP2.73
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 167653626
2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 167680861
1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone
CID 167539559
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491723
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 171559336
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
1-[4-[2-(4-fluoroanilino)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethanone
CID 70988733

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 167577161) is 2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)c1ccc(CC(=O)N2CCN(c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3N)CC2)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is GRTLJCIIUAAKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-20(36)22-4-2-21(3-5-22)18-26(37)34-10-12-35(13-11-34)27-25(29)19-30-28(32-27)31-23-6-8-24(9-7-23)33-14-16-38-17-15-33/h2-9,19H,10-18,29H2,1H3,(H,30,31,32).
What are the key properties of 2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 515.62 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167577161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).