1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C28H32N6O2 — CID 165155947

IUPAC1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(Nc2cc(N3OCC[C@@H]3c3ccccc3)ncn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C28H32N6O2/c1-3-24(35)18-22-17-23(9-10-25(22)33-14-12-32(2)13-15-33)31-27-19-28(30-20-29-27)34-26(11-16-36-34)21-7-5-4-6-8-21/h3-10,17,19-20,26H,1,11-16,18H2,2H3,(H,29,30,31)/t26-/m1/s1
InChIKeyLMXCBTZZERAUIS-AREMUKBSSA-N
MW484.60 g/mol
LogP4.15
Rot. Bonds8

About 1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 165155947) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
PubChem CID165155947
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(Nc2cc(N3OCC[C@@H]3c3ccccc3)ncn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C28H32N6O2/c1-3-24(35)18-22-17-23(9-10-25(22)33-14-12-32(2)13-15-33)31-27-19-28(30-20-29-27)34-26(11-16-36-34)21-7-5-4-6-8-21/h3-10,17,19-20,26H,1,11-16,18H2,2H3,(H,29,30,31)/t26-/m1/s1
InChIKeyLMXCBTZZERAUIS-AREMUKBSSA-N
XLogP4.15
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 165155947) is 1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(Nc2cc(N3OCC[C@@H]3c3ccccc3)ncn2)ccc1N1CCN(C)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The InChIKey is LMXCBTZZERAUIS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-3-24(35)18-22-17-23(9-10-25(22)33-14-12-32(2)13-15-33)31-27-19-28(30-20-29-27)34-26(11-16-36-34)21-7-5-4-6-8-21/h3-10,17,19-20,26H,1,11-16,18H2,2H3,(H,29,30,31)/t26-/m1/s1.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 484.60 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 165155947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).