N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide

C31H39FN8O3 — CID 170538301

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide (PubChem CID 170538301) has the molecular formula C31H39FN8O3 and a molecular weight of 590.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide
• PubChem CID: 170538301
• Molecular Formula: C31H39FN8O3
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)cc2C)ccc1N(C)CCN(C)C
• InChI: InChI=1S/C31H39FN8O3/c1-8-29(41)36-25-16-22(9-10-26(25)39(7)14-13-38(5)6)23-17-34-24(15-19(23)2)21(4)35-30-33-12-11-28(37-30)40-27(20(3)32)18-43-31(40)42/h8-12,15-17,20-21,27H,1,13-14,18H2,2-7H3,(H,36,41)(H,33,35,37)/t20-,21-,27+/m0/s1
• InChIKey: UUWFODKIBPIFQG-NOMHHCBYSA-N
• XLogP: 4.83
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide (CID 170538301) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)cc2C)ccc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide?

The InChIKey is UUWFODKIBPIFQG-NOMHHCBYSA-N. The full InChI is InChI=1S/C31H39FN8O3/c1-8-29(41)36-25-16-22(9-10-26(25)39(7)14-13-38(5)6)23-17-34-24(15-19(23)2)21(4)35-30-33-12-11-28(37-30)40-27(20(3)32)18-43-31(40)42/h8-12,15-17,20-21,27H,1,13-14,18H2,2-7H3,(H,36,41)(H,33,35,37)/t20-,21-,27+/m0/s1.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide has a molecular weight of 590.70 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[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]phenyl]prop-2-enamide is sourced from PubChem (CID 170538301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).