5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide

C31H37FN12O5S — CID 176613381

About 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide

5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide (PubChem CID 176613381) has the molecular formula C31H37FN12O5S and a molecular weight of 708.78 g/mol. Its IUPAC name is 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide
• PubChem CID: 176613381
• Molecular Formula: C31H37FN12O5S
• Molecular Weight: 708.78 g/mol
• Exact Mass: 708.27
• IUPAC Name: 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide
• SMILES: C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCOCCOC4=NN(C(=O)NC)C(c5ccccc5)S4)nc3OC)c3ncn(C)c3n2)C[C@H]1F
• InChI: InChI=1S/C31H37FN12O5S/c1-5-23(45)35-21-16-42(15-20(21)32)29-37-25(24-26(38-29)41(3)18-34-24)36-22-17-43(39-27(22)47-4)11-12-48-13-14-49-31-40-44(30(46)33-2)28(50-31)19-9-7-6-8-10-19/h5-10,17-18,20-21,28H,1,11-16H2,2-4H3,(H,33,46)(H,35,45)(H,36,37,38)/t20-,21-,28?/m1/s1
• InChIKey: ZUGKPNDGCKKPRK-HGQPVNBUSA-N
• XLogP: 2.53
• TPSA: 178.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.78
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide?

The IUPAC name of 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide (CID 176613381) is 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide.

What is the SMILES notation for 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide?

The canonical SMILES for 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CCOCCOC4=NN(C(=O)NC)C(c5ccccc5)S4)nc3OC)c3ncn(C)c3n2)C[C@H]1F.

What is the InChIKey of 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide?

The InChIKey is ZUGKPNDGCKKPRK-HGQPVNBUSA-N. The full InChI is InChI=1S/C31H37FN12O5S/c1-5-23(45)35-21-16-42(15-20(21)32)29-37-25(24-26(38-29)41(3)18-34-24)36-22-17-43(39-27(22)47-4)11-12-48-13-14-49-31-40-44(30(46)33-2)28(50-31)19-9-7-6-8-10-19/h5-10,17-18,20-21,28H,1,11-16H2,2-4H3,(H,33,46)(H,35,45)(H,36,37,38)/t20-,21-,28?/m1/s1.

What are the key properties of 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide?

5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 708.78 g/mol, XLogP of 2.53, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 176613381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).