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

C35H45FN8O3 — CID 155696291

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

N-[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155696291) has the molecular formula C35H45FN8O3 and a molecular weight of 644.80 g/mol. Its IUPAC name is N-[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155696291
• Molecular Formula: C35H45FN8O3
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.36
• IUPAC Name: N-[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C)c3F)ncn2)c(OC)cc1N1CCC(N2CC[C@H](N(C)C)C2)CC1
• InChI: InChI=1S/C35H45FN8O3/c1-6-34(45)40-27-18-28(31(46-5)19-30(27)42-14-10-24(11-15-42)43-16-12-25(21-43)41(3)4)39-32-20-33(38-22-37-32)44-29(13-17-47-44)26-9-7-8-23(2)35(26)36/h6-9,18-20,22,24-25,29H,1,10-17,21H2,2-5H3,(H,40,45)(H,37,38,39)/t25-,29+/m0/s1
• InChIKey: NEBALADWEMZOOZ-ABYGYWHVSA-N
• XLogP: 5.29
• 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	644.80
LogP ≤ 5	5.29
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-[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155696291) is N-[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C)c3F)ncn2)c(OC)cc1N1CCC(N2CC[C@H](N(C)C)C2)CC1.

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

The InChIKey is NEBALADWEMZOOZ-ABYGYWHVSA-N. The full InChI is InChI=1S/C35H45FN8O3/c1-6-34(45)40-27-18-28(31(46-5)19-30(27)42-14-10-24(11-15-42)43-16-12-25(21-43)41(3)4)39-32-20-33(38-22-37-32)44-29(13-17-47-44)26-9-7-8-23(2)35(26)36/h6-9,18-20,22,24-25,29H,1,10-17,21H2,2-5H3,(H,40,45)(H,37,38,39)/t25-,29+/m0/s1.

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

N-[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 644.80 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155696291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).