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

C30H33F2N7O3 — CID 175205820

About N-[2-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 175205820) has the molecular formula C30H33F2N7O3 and a molecular weight of 577.64 g/mol. Its IUPAC name is N-[2-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175205820
• Molecular Formula: C30H33F2N7O3
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.26
• IUPAC Name: N-[2-(4-cyclopropylpiperazin-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)CC1
• InChI: InChI=1S/C30H33F2N7O3/c1-3-30(40)36-23-15-24(27(41-2)16-26(23)38-11-9-37(10-12-38)20-5-6-20)35-28-17-29(34-18-33-28)39-25(8-13-42-39)21-7-4-19(31)14-22(21)32/h3-4,7,14-18,20,25H,1,5-6,8-13H2,2H3,(H,36,40)(H,33,34,35)
• InChIKey: JMKVGJZDLHLPKY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	4.80
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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 175205820) is N-[2-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-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-cyclopropylpiperazin-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)CC1.

What is the InChIKey of N-[2-(4-cyclopropylpiperazin-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 JMKVGJZDLHLPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O3/c1-3-30(40)36-23-15-24(27(41-2)16-26(23)38-11-9-37(10-12-38)20-5-6-20)35-28-17-29(34-18-33-28)39-25(8-13-42-39)21-7-4-19(31)14-22(21)32/h3-4,7,14-18,20,25H,1,5-6,8-13H2,2H3,(H,36,40)(H,33,34,35).

What are the key properties of N-[2-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-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 577.64 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyclopropylpiperazin-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 175205820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).