[(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate

C30H28F2N6O4 — CID 141485842

About [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate

[(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate (PubChem CID 141485842) has the molecular formula C30H28F2N6O4 and a molecular weight of 574.59 g/mol. Its IUPAC name is [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate
• PubChem CID: 141485842
• Molecular Formula: C30H28F2N6O4
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.21
• IUPAC Name: [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate
• SMILES: C=CC(=O)ON1C[C@@H](C#N)C[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
• InChI: InChI=1S/C30H28F2N6O4/c1-3-26(39)42-38-13-17(12-33)8-21(38)14-41-28-27(35-15-36-29(28)34)23-10-20(31)11-25(16(23)2)37-30(40)22-7-6-19(9-24(22)32)18-4-5-18/h3,6-7,9-11,15,17-18,21H,1,4-5,8,13-14H2,2H3,(H,37,40)(H2,34,35,36)/t17-,21+/m1/s1
• InChIKey: UTYQZEFTQOQHGN-UTKZUKDTSA-N
• XLogP: 4.68
• TPSA: 143.46 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	574.59
LogP ≤ 5	4.68
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 [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate?

The IUPAC name of [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate (CID 141485842) is [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate.

What is the SMILES notation for [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate?

The canonical SMILES for [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate is C=CC(=O)ON1C[C@@H](C#N)C[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.

What is the InChIKey of [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate?

The InChIKey is UTYQZEFTQOQHGN-UTKZUKDTSA-N. The full InChI is InChI=1S/C30H28F2N6O4/c1-3-26(39)42-38-13-17(12-33)8-21(38)14-41-28-27(35-15-36-29(28)34)23-10-20(31)11-25(16(23)2)37-30(40)22-7-6-19(9-24(22)32)18-4-5-18/h3,6-7,9-11,15,17-18,21H,1,4-5,8,13-14H2,2H3,(H,37,40)(H2,34,35,36)/t17-,21+/m1/s1.

What are the key properties of [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate?

[(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate has a molecular weight of 574.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-2-[[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxymethyl]-4-cyanopyrrolidin-1-yl] prop-2-enoate is sourced from PubChem (CID 141485842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).