(4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C25H36N6O2 — CID 86730257

IUPAC(4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCNC(C)(C)C3)cc2)n1
InChIInChI=1S/C25H36N6O2/c1-17(2)21-15-33-24(32)31(21)22-10-11-26-23(29-22)28-18(3)20-8-6-19(7-9-20)14-30-13-12-27-25(4,5)16-30/h6-11,17-18,21,27H,12-16H2,1-5H3,(H,26,28,29)/t18-,21+/m0/s1
InChIKeyIABDWAJMKBNPNA-GHTZIAJQSA-N
MW452.60 g/mol
LogP3.81
Rot. Bonds7

About (4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 86730257) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID86730257
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCNC(C)(C)C3)cc2)n1
InChIInChI=1S/C25H36N6O2/c1-17(2)21-15-33-24(32)31(21)22-10-11-26-23(29-22)28-18(3)20-8-6-19(7-9-20)14-30-13-12-27-25(4,5)16-30/h6-11,17-18,21,27H,12-16H2,1-5H3,(H,26,28,29)/t18-,21+/m0/s1
InChIKeyIABDWAJMKBNPNA-GHTZIAJQSA-N
XLogP3.81
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 86730257) is (4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCNC(C)(C)C3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is IABDWAJMKBNPNA-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-17(2)21-15-33-24(32)31(21)22-10-11-26-23(29-22)28-18(3)20-8-6-19(7-9-20)14-30-13-12-27-25(4,5)16-30/h6-11,17-18,21,27H,12-16H2,1-5H3,(H,26,28,29)/t18-,21+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 452.60 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[4-[(3,3-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).