N-[5-[[6-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-3-methylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C37H46ClFN8O3 — CID 175206309

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

N-[5-[[6-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-3-methylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 175206309) has the molecular formula C37H46ClFN8O3 and a molecular weight of 705.28 g/mol. Its IUPAC name is N-[5-[[6-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-3-methylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-3-methylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175206309
• Molecular Formula: C37H46ClFN8O3
• Molecular Weight: 705.28 g/mol
• Exact Mass: 704.34
• IUPAC Name: N-[5-[[6-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-3-methylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3Cc3cccc(Cl)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)C(C)C2)CC1
• InChI: InChI=1S/C37H46ClFN8O3/c1-4-36(48)43-30-19-31(42-34-21-35(41-23-40-34)47-28(12-17-50-47)18-25-6-5-7-29(38)37(25)39)33(49-3)20-32(30)44-13-10-26(11-14-44)45-15-16-46(24(2)22-45)27-8-9-27/h4-7,19-21,23-24,26-28H,1,8-18,22H2,2-3H3,(H,43,48)(H,40,41,42)
• InChIKey: MIQMBSICSXXIBV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.28
LogP ≤ 5	6.04
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-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-3-methylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-3-methylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 175206309) is N-[5-[[6-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-3-methylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-3-methylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3Cc3cccc(Cl)c3F)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)C(C)C2)CC1.

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

The InChIKey is MIQMBSICSXXIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClFN8O3/c1-4-36(48)43-30-19-31(42-34-21-35(41-23-40-34)47-28(12-17-50-47)18-25-6-5-7-29(38)37(25)39)33(49-3)20-32(30)44-13-10-26(11-14-44)45-15-16-46(24(2)22-45)27-8-9-27/h4-7,19-21,23-24,26-28H,1,8-18,22H2,2-3H3,(H,43,48)(H,40,41,42).

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

N-[5-[[6-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-3-methylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 705.28 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-3-methylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175206309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).