tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C28H40FN7O3 — CID 90053465

About tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 90053465) has the molecular formula C28H40FN7O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 90053465
• Molecular Formula: C28H40FN7O3
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.32
• IUPAC Name: tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CCCNc1nc(Nc2cncc(F)c2)ncc1C#CC(C)(C)CCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H40FN7O3/c1-9-13-31-23-20(16-33-25(35-23)34-22-15-21(29)17-30-18-22)10-11-28(6,7)12-14-32-24(37)19(2)36(8)26(38)39-27(3,4)5/h15-19H,9,12-14H2,1-8H3,(H,32,37)(H2,31,33,34,35)/t19-/m0/s1
• InChIKey: SJRCGRULEBSJLL-IBGZPJMESA-N
• XLogP: 4.72
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 90053465) is tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CCCNc1nc(Nc2cncc(F)c2)ncc1C#CC(C)(C)CCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is SJRCGRULEBSJLL-IBGZPJMESA-N. The full InChI is InChI=1S/C28H40FN7O3/c1-9-13-31-23-20(16-33-25(35-23)34-22-15-21(29)17-30-18-22)10-11-28(6,7)12-14-32-24(37)19(2)36(8)26(38)39-27(3,4)5/h15-19H,9,12-14H2,1-8H3,(H,32,37)(H2,31,33,34,35)/t19-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 541.67 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90053465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).