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

C24H33FN6O2 — CID 71543222

IUPAC(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(4-methylpiperazin-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(CN3CCN(C)CC3)c(F)c2)n1
InChIInChI=1S/C24H33FN6O2/c1-16(2)21-15-33-24(32)31(21)22-7-8-26-23(28-22)27-17(3)18-5-6-19(20(25)13-18)14-30-11-9-29(4)10-12-30/h5-8,13,16-17,21H,9-12,14-15H2,1-4H3,(H,26,27,28)/t17-,21+/m0/s1
InChIKeySWZRRQKQLVMABW-LAUBAEHRSA-N
MW456.57 g/mol
LogP3.52
Rot. Bonds7

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

(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71543222) has the molecular formula C24H33FN6O2 and a molecular weight of 456.57 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(4-methylpiperazin-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-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71543222
Molecular FormulaC24H33FN6O2
Molecular Weight456.57 g/mol
Exact Mass456.26
IUPAC Name(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(4-methylpiperazin-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(CN3CCN(C)CC3)c(F)c2)n1
InChIInChI=1S/C24H33FN6O2/c1-16(2)21-15-33-24(32)31(21)22-7-8-26-23(28-22)27-17(3)18-5-6-19(20(25)13-18)14-30-11-9-29(4)10-12-30/h5-8,13,16-17,21H,9-12,14-15H2,1-4H3,(H,26,27,28)/t17-,21+/m0/s1
InChIKeySWZRRQKQLVMABW-LAUBAEHRSA-N
XLogP3.52
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(4-methylpiperazin-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-[3-fluoro-4-[(4-methylpiperazin-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-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71543222) is (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(4-methylpiperazin-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-[3-fluoro-4-[(4-methylpiperazin-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-[3-fluoro-4-[(4-methylpiperazin-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(CN3CCN(C)CC3)c(F)c2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is SWZRRQKQLVMABW-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H33FN6O2/c1-16(2)21-15-33-24(32)31(21)22-7-8-26-23(28-22)27-17(3)18-5-6-19(20(25)13-18)14-30-11-9-29(4)10-12-30/h5-8,13,16-17,21H,9-12,14-15H2,1-4H3,(H,26,27,28)/t17-,21+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 456.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71543222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).