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

C30H35ClFN7O3 — CID 175207742

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

N-[5-[[6-[3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 175207742) has the molecular formula C30H35ClFN7O3 and a molecular weight of 596.11 g/mol. Its IUPAC name is N-[5-[[6-[3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175207742
• Molecular Formula: C30H35ClFN7O3
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.25
• IUPAC Name: N-[5-[[6-[3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(F)c3Cl)ncn2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C30H35ClFN7O3/c1-5-29(40)36-22-15-23(26(41-4)16-25(22)38-12-9-19(10-13-38)37(2)3)35-27-17-28(34-18-33-27)39-24(11-14-42-39)20-7-6-8-21(32)30(20)31/h5-8,15-19,24H,1,9-14H2,2-4H3,(H,36,40)(H,33,34,35)
• InChIKey: ZZUWTOINTDRLOF-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	5.56
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-[3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 175207742) is N-[5-[[6-[3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(F)c3Cl)ncn2)c(OC)cc1N1CCC(N(C)C)CC1.

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

The InChIKey is ZZUWTOINTDRLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN7O3/c1-5-29(40)36-22-15-23(26(41-4)16-25(22)38-12-9-19(10-13-38)37(2)3)35-27-17-28(34-18-33-27)39-24(11-14-42-39)20-7-6-8-21(32)30(20)31/h5-8,15-19,24H,1,9-14H2,2-4H3,(H,36,40)(H,33,34,35).

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

N-[5-[[6-[3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 596.11 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-(2-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175207742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).