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

C34H41ClFN7O4 — CID 155696243

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

N-[5-[[6-[(3R)-3-(4-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155696243) has the molecular formula C34H41ClFN7O4 and a molecular weight of 666.20 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(4-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(4-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155696243
• Molecular Formula: C34H41ClFN7O4
• Molecular Weight: 666.20 g/mol
• Exact Mass: 665.29
• IUPAC Name: N-[5-[[6-[(3R)-3-(4-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(Cl)c(F)c3)ncn2)c(OC)cc1N1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1
• InChI: InChI=1S/C34H41ClFN7O4/c1-5-34(44)40-27-15-28(31(45-4)16-30(27)41-11-8-24(9-12-41)42-18-21(2)47-22(3)19-42)39-32-17-33(38-20-37-32)43-29(10-13-46-43)23-6-7-25(35)26(36)14-23/h5-7,14-17,20-22,24,29H,1,8-13,18-19H2,2-4H3,(H,40,44)(H,37,38,39)/t21-,22+,29-/m1/s1
• InChIKey: KPAMICGXSGBIGL-UETOGOEVSA-N
• XLogP: 6.11
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.20
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3R)-3-(4-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(4-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155696243) is N-[5-[[6-[(3R)-3-(4-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[(3R)-3-(4-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(Cl)c(F)c3)ncn2)c(OC)cc1N1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1.

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

The InChIKey is KPAMICGXSGBIGL-UETOGOEVSA-N. The full InChI is InChI=1S/C34H41ClFN7O4/c1-5-34(44)40-27-15-28(31(45-4)16-30(27)41-11-8-24(9-12-41)42-18-21(2)47-22(3)19-42)39-32-17-33(38-20-37-32)43-29(10-13-46-43)23-6-7-25(35)26(36)14-23/h5-7,14-17,20-22,24,29H,1,8-13,18-19H2,2-4H3,(H,40,44)(H,37,38,39)/t21-,22+,29-/m1/s1.

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

N-[5-[[6-[(3R)-3-(4-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 666.20 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3R)-3-(4-chloro-3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155696243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).