4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid

C28H44N6O7 — CID 159194919

IUPAC4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCc1cnc(N2CCN(C(=O)CCOCCN3CCN(C(=O)CCC(=O)O)CC3)CC2)nc1
InChIInChI=1S/C28H44N6O7/c1-28(2,3)41-26(39)7-4-22-20-29-27(30-21-22)34-15-13-33(14-16-34)24(36)8-18-40-19-17-31-9-11-32(12-10-31)23(35)5-6-25(37)38/h20-21H,4-19H2,1-3H3,(H,37,38)
InChIKeyKONSWKIFLVKJIK-UHFFFAOYSA-N
MW576.70 g/mol
LogP0.82
Rot. Bonds13

About 4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 159194919) has the molecular formula C28H44N6O7 and a molecular weight of 576.70 g/mol. Its IUPAC name is 4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID159194919
Molecular FormulaC28H44N6O7
Molecular Weight576.70 g/mol
Exact Mass576.33
IUPAC Name4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCc1cnc(N2CCN(C(=O)CCOCCN3CCN(C(=O)CCC(=O)O)CC3)CC2)nc1
InChIInChI=1S/C28H44N6O7/c1-28(2,3)41-26(39)7-4-22-20-29-27(30-21-22)34-15-13-33(14-16-34)24(36)8-18-40-19-17-31-9-11-32(12-10-31)23(35)5-6-25(37)38/h20-21H,4-19H2,1-3H3,(H,37,38)
InChIKeyKONSWKIFLVKJIK-UHFFFAOYSA-N
XLogP0.82
TPSA145.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022444
1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 155869674
[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 97404477
4-[4-[2-[3-[4-[5-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid
CID 146223822
2-[4-[2-[3-[4-[5-[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 158210393
1-[1-[2-[3-[4-[5-[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid
CID 161177979
3-[2-(4-Acetylpiperazin-1-yl)pyrimidin-5-yl]propanoic acid
CID 175981934
1-(Cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 53588769
(2S,3R)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95308874
(2R,3R)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95308875
(2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95308876
(2R,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95308877

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid (CID 159194919) is 4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCc1cnc(N2CCN(C(=O)CCOCCN3CCN(C(=O)CCC(=O)O)CC3)CC2)nc1.
What is the InChIKey of 4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is KONSWKIFLVKJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O7/c1-28(2,3)41-26(39)7-4-22-20-29-27(30-21-22)34-15-13-33(14-16-34)24(36)8-18-40-19-17-31-9-11-32(12-10-31)23(35)5-6-25(37)38/h20-21H,4-19H2,1-3H3,(H,37,38).
What are the key properties of 4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 576.70 g/mol, XLogP of 0.82, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 159194919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).