N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C34H42F2N8O3 — CID 155696469

About N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155696469) has the molecular formula C34H42F2N8O3 and a molecular weight of 648.76 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155696469
• Molecular Formula: C34H42F2N8O3
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.33
• IUPAC Name: N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)ccc3F)ncn2)c(OC)cc1N1CCC(N2CCN(CC)CC2)CC1
• InChI: InChI=1S/C34H42F2N8O3/c1-4-34(45)40-27-19-28(31(46-3)20-30(27)43-11-8-24(9-12-43)42-15-13-41(5-2)14-16-42)39-32-21-33(38-22-37-32)44-29(10-17-47-44)25-18-23(35)6-7-26(25)36/h4,6-7,18-22,24,29H,1,5,8-17H2,2-3H3,(H,40,45)(H,37,38,39)/t29-/m1/s1
• InChIKey: WDQAECYRBBNHKQ-GDLZYMKVSA-N
• XLogP: 5.12
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	5.12
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-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155696469) is N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)ccc3F)ncn2)c(OC)cc1N1CCC(N2CCN(CC)CC2)CC1.

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

The InChIKey is WDQAECYRBBNHKQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H42F2N8O3/c1-4-34(45)40-27-19-28(31(46-3)20-30(27)43-11-8-24(9-12-43)42-15-13-41(5-2)14-16-42)39-32-21-33(38-22-37-32)44-29(10-17-47-44)25-18-23(35)6-7-26(25)36/h4,6-7,18-22,24,29H,1,5,8-17H2,2-3H3,(H,40,45)(H,37,38,39)/t29-/m1/s1.

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

N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 648.76 g/mol, XLogP of 5.12, 10 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-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155696469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).