N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C30H36FN7O3 — CID 167617449

About N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 167617449) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 167617449
• Molecular Formula: C30H36FN7O3
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.29
• IUPAC Name: N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(C)cc(F)c3)ncn2)c(OC)cc1N1CC[C@@H](N(C)C)C1
• InChI: InChI=1S/C30H36FN7O3/c1-6-30(39)35-23-14-24(27(40-5)15-26(23)37-9-7-22(17-37)36(3)4)34-28-16-29(33-18-32-28)38-25(8-10-41-38)20-11-19(2)12-21(31)13-20/h6,11-16,18,22,25H,1,7-10,17H2,2-5H3,(H,35,39)(H,32,33,34)/t22-,25-/m1/s1
• InChIKey: LYFQBJYPERVYQH-RCZVLFRGSA-N
• XLogP: 4.82
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	4.82
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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 167617449) is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(C)cc(F)c3)ncn2)c(OC)cc1N1CC[C@@H](N(C)C)C1.

What is the InChIKey of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is LYFQBJYPERVYQH-RCZVLFRGSA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-6-30(39)35-23-14-24(27(40-5)15-26(23)37-9-7-22(17-37)36(3)4)34-28-16-29(33-18-32-28)38-25(8-10-41-38)20-11-19(2)12-21(31)13-20/h6,11-16,18,22,25H,1,7-10,17H2,2-5H3,(H,35,39)(H,32,33,34)/t22-,25-/m1/s1.

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

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 561.66 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[[6-[(3R)-3-(3-fluoro-5-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 167617449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).