4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C24H29FN6O3 — CID 139507547

IUPAC4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OCC4CF)n3)cc2)CC1
InChIInChI=1S/C24H29FN6O3/c1-3-22(32)30-12-10-29(11-13-30)15-18-4-6-19(7-5-18)17(2)27-23-26-9-8-21(28-23)31-20(14-25)16-34-24(31)33/h3-9,17,20H,1,10-16H2,2H3,(H,26,27,28)/t17-,20?/m0/s1
InChIKeyYYYNQJVHCMIGDL-DIMJTDRSSA-N
MW468.53 g/mol
LogP2.77
Rot. Bonds8

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

4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 139507547) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID139507547
Molecular FormulaC24H29FN6O3
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Name4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OCC4CF)n3)cc2)CC1
InChIInChI=1S/C24H29FN6O3/c1-3-22(32)30-12-10-29(11-13-30)15-18-4-6-19(7-5-18)17(2)27-23-26-9-8-21(28-23)31-20(14-25)16-34-24(31)33/h3-9,17,20H,1,10-16H2,2H3,(H,26,27,28)/t17-,20?/m0/s1
InChIKeyYYYNQJVHCMIGDL-DIMJTDRSSA-N
XLogP2.77
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 139507547) is 4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OCC4CF)n3)cc2)CC1.
What is the InChIKey of 4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is YYYNQJVHCMIGDL-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-3-22(32)30-12-10-29(11-13-30)15-18-4-6-19(7-5-18)17(2)27-23-26-9-8-21(28-23)31-20(14-25)16-34-24(31)33/h3-9,17,20H,1,10-16H2,2H3,(H,26,27,28)/t17-,20?/m0/s1.
What are the key properties of 4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 468.53 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139507547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).