N-[2-[4-(4-cyclopropylpiperazin-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

C36H45FN8O3 — CID 155137189

About N-[2-[4-(4-cyclopropylpiperazin-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-(4-cyclopropylpiperazin-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 155137189) has the molecular formula C36H45FN8O3 and a molecular weight of 656.81 g/mol. Its IUPAC name is N-[2-[4-(4-cyclopropylpiperazin-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-(4-cyclopropylpiperazin-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: 155137189
• Molecular Formula: C36H45FN8O3
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.36
• IUPAC Name: N-[2-[4-(4-cyclopropylpiperazin-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(N2CCN(C3CC3)CC2)CC1
• InChI: InChI=1S/C36H45FN8O3/c1-4-35(46)41-28-20-29(40-33-22-34(39-23-38-33)45-30(12-19-48-45)27-7-5-6-24(2)36(27)37)32(47-3)21-31(28)44-13-10-26(11-14-44)43-17-15-42(16-18-43)25-8-9-25/h4-7,20-23,25-26,30H,1,8-19H2,2-3H3,(H,41,46)(H,38,39,40)/t30-/m1/s1
• InChIKey: PEPSYBQKGPWTEZ-SSEXGKCCSA-N
• XLogP: 5.43
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	5.43
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-(4-cyclopropylpiperazin-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-(4-cyclopropylpiperazin-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 155137189) is N-[2-[4-(4-cyclopropylpiperazin-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-(4-cyclopropylpiperazin-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-(4-cyclopropylpiperazin-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(N2CCN(C3CC3)CC2)CC1.

What is the InChIKey of N-[2-[4-(4-cyclopropylpiperazin-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 PEPSYBQKGPWTEZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H45FN8O3/c1-4-35(46)41-28-20-29(40-33-22-34(39-23-38-33)45-30(12-19-48-45)27-7-5-6-24(2)36(27)37)32(47-3)21-31(28)44-13-10-26(11-14-44)43-17-15-42(16-18-43)25-8-9-25/h4-7,20-23,25-26,30H,1,8-19H2,2-3H3,(H,41,46)(H,38,39,40)/t30-/m1/s1.

What are the key properties of N-[2-[4-(4-cyclopropylpiperazin-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-(4-cyclopropylpiperazin-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 656.81 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-cyclopropylpiperazin-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 155137189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).