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2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile

C24H24FN7O2 — CID 170538318

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile
SMILESCc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccc(C#N)c(N)c1
InChIInChI=1S/C24H24FN7O2/c1-13-8-20(29-11-18(13)16-4-5-17(10-26)19(27)9-16)15(3)30-23-28-7-6-22(31-23)32-21(14(2)25)12-34-24(32)33/h4-9,11,14-15,21H,12,27H2,1-3H3,(H,28,30,31)/t14-,15-,21+/m0/s1
InChIKeyMYLZEEKCXHPGHN-VFCRVFHLSA-N
MW461.50 g/mol
LogP4.16
Rot. Bonds6

About 2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile

2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile (PubChem CID 170538318) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile
PubChem CID170538318
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile
SMILESCc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccc(C#N)c(N)c1
InChIInChI=1S/C24H24FN7O2/c1-13-8-20(29-11-18(13)16-4-5-17(10-26)19(27)9-16)15(3)30-23-28-7-6-22(31-23)32-21(14(2)25)12-34-24(32)33/h4-9,11,14-15,21H,12,27H2,1-3H3,(H,28,30,31)/t14-,15-,21+/m0/s1
InChIKeyMYLZEEKCXHPGHN-VFCRVFHLSA-N
XLogP4.16
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile?
The IUPAC name of 2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile (CID 170538318) is 2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile is Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccc(C#N)c(N)c1.
What is the InChIKey of 2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile?
The InChIKey is MYLZEEKCXHPGHN-VFCRVFHLSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-13-8-20(29-11-18(13)16-4-5-17(10-26)19(27)9-16)15(3)30-23-28-7-6-22(31-23)32-21(14(2)25)12-34-24(32)33/h4-9,11,14-15,21H,12,27H2,1-3H3,(H,28,30,31)/t14-,15-,21+/m0/s1.
What are the key properties of 2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile?
2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile has a molecular weight of 461.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 170538318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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