(4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one

C32H44N8O4 — CID 171624199

IUPAC(4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCNCC[C@@H](C)Oc1ccc(Nc2ncc([C@]3(C)COC(C)(C)C[C@@H]3N(C)c3cccc(N4C(=O)OC[C@@H]4C)n3)cn2)cn1
InChIInChI=1S/C32H44N8O4/c1-21-19-42-30(41)40(21)27-10-8-9-26(38-27)39(7)25-15-31(3,4)43-20-32(25,5)23-16-35-29(36-17-23)37-24-11-12-28(34-18-24)44-22(2)13-14-33-6/h8-12,16-18,21-22,25,33H,13-15,19-20H2,1-7H3,(H,35,36,37)/t21-,22+,25-,32-/m0/s1
InChIKeyRLPGWFMOMOUEOY-QVHXKPEXSA-N
MW604.76 g/mol
LogP4.69
Rot. Bonds11

About (4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one

(4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 171624199) has the molecular formula C32H44N8O4 and a molecular weight of 604.76 g/mol. Its IUPAC name is (4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID171624199
Molecular FormulaC32H44N8O4
Molecular Weight604.76 g/mol
Exact Mass604.35
IUPAC Name(4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCNCC[C@@H](C)Oc1ccc(Nc2ncc([C@]3(C)COC(C)(C)C[C@@H]3N(C)c3cccc(N4C(=O)OC[C@@H]4C)n3)cn2)cn1
InChIInChI=1S/C32H44N8O4/c1-21-19-42-30(41)40(21)27-10-8-9-26(38-27)39(7)25-15-31(3,4)43-20-32(25,5)23-16-35-29(36-17-23)37-24-11-12-28(34-18-24)44-22(2)13-14-33-6/h8-12,16-18,21-22,25,33H,13-15,19-20H2,1-7H3,(H,35,36,37)/t21-,22+,25-,32-/m0/s1
InChIKeyRLPGWFMOMOUEOY-QVHXKPEXSA-N
XLogP4.69
TPSA126.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one (CID 171624199) is (4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one is CNCC[C@@H](C)Oc1ccc(Nc2ncc([C@]3(C)COC(C)(C)C[C@@H]3N(C)c3cccc(N4C(=O)OC[C@@H]4C)n3)cn2)cn1.
What is the InChIKey of (4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is RLPGWFMOMOUEOY-QVHXKPEXSA-N. The full InChI is InChI=1S/C32H44N8O4/c1-21-19-42-30(41)40(21)27-10-8-9-26(38-27)39(7)25-15-31(3,4)43-20-32(25,5)23-16-35-29(36-17-23)37-24-11-12-28(34-18-24)44-22(2)13-14-33-6/h8-12,16-18,21-22,25,33H,13-15,19-20H2,1-7H3,(H,35,36,37)/t21-,22+,25-,32-/m0/s1.
What are the key properties of (4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one?
(4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 604.76 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3-[6-[methyl-[(4S,5S)-2,2,5-trimethyl-5-[2-[[6-[(2R)-4-(methylamino)butan-2-yl]oxy-3-pyridinyl]amino]pyrimidin-5-yl]oxan-4-yl]amino]-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 171624199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).