(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one

C23H31FN6O3 — CID 118900549

IUPAC(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)O)n1)c1ccc(CN2CCC(C)(N)CC2)c(F)c1
InChIInChI=1S/C23H31FN6O3/c1-15(27-20-26-9-6-19(28-20)30-21(31)33-14-23(30,3)32)16-4-5-17(18(24)12-16)13-29-10-7-22(2,25)8-11-29/h4-6,9,12,15,32H,7-8,10-11,13-14,25H2,1-3H3,(H,26,27,28)/t15-,23-/m0/s1
InChIKeyVFOKDWYUKRPBAS-WNSKOXEYSA-N
MW458.54 g/mol
LogP2.77
Rot. Bonds6

About (4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one (PubChem CID 118900549) has the molecular formula C23H31FN6O3 and a molecular weight of 458.54 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one
PubChem CID118900549
Molecular FormulaC23H31FN6O3
Molecular Weight458.54 g/mol
Exact Mass458.24
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)O)n1)c1ccc(CN2CCC(C)(N)CC2)c(F)c1
InChIInChI=1S/C23H31FN6O3/c1-15(27-20-26-9-6-19(28-20)30-21(31)33-14-23(30,3)32)16-4-5-17(18(24)12-16)13-29-10-7-22(2,25)8-11-29/h4-6,9,12,15,32H,7-8,10-11,13-14,25H2,1-3H3,(H,26,27,28)/t15-,23-/m0/s1
InChIKeyVFOKDWYUKRPBAS-WNSKOXEYSA-N
XLogP2.77
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one (CID 118900549) is (4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)O)n1)c1ccc(CN2CCC(C)(N)CC2)c(F)c1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is VFOKDWYUKRPBAS-WNSKOXEYSA-N. The full InChI is InChI=1S/C23H31FN6O3/c1-15(27-20-26-9-6-19(28-20)30-21(31)33-14-23(30,3)32)16-4-5-17(18(24)12-16)13-29-10-7-22(2,25)8-11-29/h4-6,9,12,15,32H,7-8,10-11,13-14,25H2,1-3H3,(H,26,27,28)/t15-,23-/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 458.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118900549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).