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

C31H35F2N7O3 — CID 175206323

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

N-[2-(4-cyclopropyl-3-methylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 175206323) has the molecular formula C31H35F2N7O3 and a molecular weight of 591.66 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-3-methylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(4-cyclopropyl-3-methylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175206323
• Molecular Formula: C31H35F2N7O3
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.28
• IUPAC Name: N-[2-(4-cyclopropyl-3-methylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc(F)cc3F)ncn2)c(OC)cc1N1CCN(C2CC2)C(C)C1
• InChI: InChI=1S/C31H35F2N7O3/c1-4-31(41)37-24-14-25(28(42-3)15-27(24)38-10-11-39(19(2)17-38)21-6-7-21)36-29-16-30(35-18-34-29)40-26(9-12-43-40)22-8-5-20(32)13-23(22)33/h4-5,8,13-16,18-19,21,26H,1,6-7,9-12,17H2,2-3H3,(H,37,41)(H,34,35,36)
• InChIKey: TYFIAQKQNKFAFE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	5.19
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-(4-cyclopropyl-3-methylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-(4-cyclopropyl-3-methylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 175206323) is N-[2-(4-cyclopropyl-3-methylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-(4-cyclopropyl-3-methylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc(F)cc3F)ncn2)c(OC)cc1N1CCN(C2CC2)C(C)C1.

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

The InChIKey is TYFIAQKQNKFAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O3/c1-4-31(41)37-24-14-25(28(42-3)15-27(24)38-10-11-39(19(2)17-38)21-6-7-21)36-29-16-30(35-18-34-29)40-26(9-12-43-40)22-8-5-20(32)13-23(22)33/h4-5,8,13-16,18-19,21,26H,1,6-7,9-12,17H2,2-3H3,(H,37,41)(H,34,35,36).

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

N-[2-(4-cyclopropyl-3-methylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 591.66 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyclopropyl-3-methylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175206323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).