tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate

C27H35FN6O4 — CID 90051899

About tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 90051899) has the molecular formula C27H35FN6O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 90051899
• Molecular Formula: C27H35FN6O4
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.27
• IUPAC Name: tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate
• SMILES: CNc1nc(Nc2ccc(F)cc2)ncc1C#CCCCNC(=O)[C@]1(C)C[C@H](O)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H35FN6O4/c1-26(2,3)38-25(37)34-17-21(35)15-27(34,4)23(36)30-14-8-6-7-9-18-16-31-24(33-22(18)29-5)32-20-12-10-19(28)11-13-20/h10-13,16,21,35H,6,8,14-15,17H2,1-5H3,(H,30,36)(H2,29,31,32,33)/t21-,27-/m0/s1
• InChIKey: IBDYYBNNULHTHJ-IDISGSTGSA-N
• XLogP: 3.41
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate (CID 90051899) is tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate is CNc1nc(Nc2ccc(F)cc2)ncc1C#CCCCNC(=O)[C@]1(C)C[C@H](O)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate?

The InChIKey is IBDYYBNNULHTHJ-IDISGSTGSA-N. The full InChI is InChI=1S/C27H35FN6O4/c1-26(2,3)38-25(37)34-17-21(35)15-27(34,4)23(36)30-14-8-6-7-9-18-16-31-24(33-22(18)29-5)32-20-12-10-19(28)11-13-20/h10-13,16,21,35H,6,8,14-15,17H2,1-5H3,(H,30,36)(H2,29,31,32,33)/t21-,27-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 526.61 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90051899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).