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

C36H44ClFN8O3 — CID 175202911

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

N-[5-[[6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-1,4-diazepan-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 175202911) has the molecular formula C36H44ClFN8O3 and a molecular weight of 691.25 g/mol. Its IUPAC name is N-[5-[[6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-1,4-diazepan-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-1,4-diazepan-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175202911
• Molecular Formula: C36H44ClFN8O3
• Molecular Weight: 691.25 g/mol
• Exact Mass: 690.32
• IUPAC Name: N-[5-[[6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-1,4-diazepan-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(Cl)c3F)ncn2)c(OC)cc1N1CCC(N2CCCN(C3CC3)CC2)CC1
• InChI: InChI=1S/C36H44ClFN8O3/c1-3-35(47)42-28-20-29(41-33-22-34(40-23-39-33)46-30(12-19-49-46)26-6-4-7-27(37)36(26)38)32(48-2)21-31(28)45-15-10-25(11-16-45)44-14-5-13-43(17-18-44)24-8-9-24/h3-4,6-7,20-25,30H,1,5,8-19H2,2H3,(H,42,47)(H,39,40,41)
• InChIKey: NEQUGRGADKYOPQ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.25
LogP ≤ 5	6.17
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)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-1,4-diazepan-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-1,4-diazepan-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 175202911) is N-[5-[[6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-1,4-diazepan-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-1,4-diazepan-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(Cl)c3F)ncn2)c(OC)cc1N1CCC(N2CCCN(C3CC3)CC2)CC1.

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

The InChIKey is NEQUGRGADKYOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClFN8O3/c1-3-35(47)42-28-20-29(41-33-22-34(40-23-39-33)46-30(12-19-49-46)26-6-4-7-27(37)36(26)38)32(48-2)21-31(28)45-15-10-25(11-16-45)44-14-5-13-43(17-18-44)24-8-9-24/h3-4,6-7,20-25,30H,1,5,8-19H2,2H3,(H,42,47)(H,39,40,41).

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

N-[5-[[6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-1,4-diazepan-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 691.25 g/mol, XLogP of 6.17, 10 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)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-cyclopropyl-1,4-diazepan-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175202911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).