3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide

C₃₁H₃₂FN₁₁OS — CID 146662551

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide (PubChem CID 146662551) has the molecular formula C₃₁H₃₂FN₁₁OS and a molecular weight of 625.74 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide
• PubChem CID: 146662551
• Molecular Formula: C₃₁H₃₂FN₁₁OS
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.25
• IUPAC Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide
• SMILES: C#CCCC1(CCC(=O)NCc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1
• InChI: InChI=1S/C31H32FN11OS/c1-2-3-11-31(42-43-31)12-8-26(44)35-17-20-6-7-22-23(16-20)40-25(39-22)9-14-33-15-10-27-41-28-29(37-19-38-30(28)45-27)36-18-24-21(32)5-4-13-34-24/h1,4-7,13,16,19,33H,3,8-12,14-15,17-18H2,(H,35,44)(H,39,40)(H,36,37,38)
• InChIKey: YDYFDOUCPRIQDU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 158.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?

The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide (CID 146662551) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide.

What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?

The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide is C#CCCC1(CCC(=O)NCc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1.

What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?

The InChIKey is YDYFDOUCPRIQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN11OS/c1-2-3-11-31(42-43-31)12-8-26(44)35-17-20-6-7-22-23(16-20)40-25(39-22)9-14-33-15-10-27-41-28-29(37-19-38-30(28)45-27)36-18-24-21(32)5-4-13-34-24/h1,4-7,13,16,19,33H,3,8-12,14-15,17-18H2,(H,35,44)(H,39,40)(H,36,37,38).

What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?

3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide has a molecular weight of 625.74 g/mol, XLogP of 4.46, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide is sourced from PubChem (CID 146662551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146662551 — identifiers, structure, computed properties (public domain)

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