N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide

C28H33N7O3 — CID 167653626

IUPACN-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C28H33N7O3/c1-21(36)30-23-4-2-22(3-5-23)20-27(37)35-14-12-34(13-15-35)26-10-11-29-28(32-26)31-24-6-8-25(9-7-24)33-16-18-38-19-17-33/h2-11H,12-20H2,1H3,(H,30,36)(H,29,31,32)
InChIKeyQXXNWGBVLGGMFN-UHFFFAOYSA-N
MW515.62 g/mol
LogP2.91
Rot. Bonds7

About N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide

N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide (PubChem CID 167653626) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
PubChem CID167653626
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC NameN-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C28H33N7O3/c1-21(36)30-23-4-2-22(3-5-23)20-27(37)35-14-12-34(13-15-35)26-10-11-29-28(32-26)31-24-6-8-25(9-7-24)33-16-18-38-19-17-33/h2-11H,12-20H2,1H3,(H,30,36)(H,29,31,32)
InChIKeyQXXNWGBVLGGMFN-UHFFFAOYSA-N
XLogP2.91
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 52.91
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

1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone
CID 167539559
N-(2-acetylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155556296
2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 167577161
N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 17459284
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 5041262
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155549553
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
N-[4-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 9255560
4-N,4-N-diethyl-1-N-(4-morpholin-4-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 112886496
N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 154637083
4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 58891146

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide (CID 167653626) is N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide is CC(=O)Nc1ccc(CC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1.
What is the InChIKey of N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide?
The InChIKey is QXXNWGBVLGGMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-21(36)30-23-4-2-22(3-5-23)20-27(37)35-14-12-34(13-15-35)26-10-11-29-28(32-26)31-24-6-8-25(9-7-24)33-16-18-38-19-17-33/h2-11H,12-20H2,1H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide?
N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide has a molecular weight of 515.62 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide is sourced from PubChem (CID 167653626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).