N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C29H35ClFN7O3 — CID 155696025

About N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155696025) has the molecular formula C29H35ClFN7O3 and a molecular weight of 584.10 g/mol. Its IUPAC name is N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155696025
• Molecular Formula: C29H35ClFN7O3
• Molecular Weight: 584.10 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3Cc3cccc(Cl)c3F)ncn2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H35ClFN7O3/c1-6-28(39)35-22-15-23(25(40-5)16-24(22)37(4)12-11-36(2)3)34-26-17-27(33-18-32-26)38-20(10-13-41-38)14-19-8-7-9-21(30)29(19)31/h6-9,15-18,20H,1,10-14H2,2-5H3,(H,35,39)(H,32,33,34)/t20-/m1/s1
• InChIKey: MQWKBBJVFGTQPK-HXUWFJFHSA-N
• XLogP: 4.90
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.10
LogP ≤ 5	4.90
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-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 155696025) is N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3Cc3cccc(Cl)c3F)ncn2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is MQWKBBJVFGTQPK-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H35ClFN7O3/c1-6-28(39)35-22-15-23(25(40-5)16-24(22)37(4)12-11-36(2)3)34-26-17-27(33-18-32-26)38-20(10-13-41-38)14-19-8-7-9-21(30)29(19)31/h6-9,15-18,20H,1,10-14H2,2-5H3,(H,35,39)(H,32,33,34)/t20-/m1/s1.

What are the key properties of N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 584.10 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155696025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).