(2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H76F3N13O5S — CID 176766521

About (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176766521) has the molecular formula C59H76F3N13O5S and a molecular weight of 1136.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176766521
• Molecular Formula: C59H76F3N13O5S
• Molecular Weight: 1136.40 g/mol
• Exact Mass: 1135.58
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(-c2cc(Cn3cnc4c(NC5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)ncnc43)c(N3CCC[C@](N)(C(F)F)C3)cn2)cc1F
• InChI: InChI=1S/C59H76F3N13O5S/c1-36(38-13-15-39(16-14-38)51-37(2)68-35-81-51)69-55(78)46-28-43(76)31-75(46)56(79)52(58(3,4)5)71-49(77)12-9-7-8-10-22-72-24-19-42(20-25-72)70-53-50-54(66-33-65-53)74(34-67-50)30-41-27-45(40-17-18-48(80-6)44(60)26-40)64-29-47(41)73-23-11-21-59(63,32-73)57(61)62/h13-18,26-27,29,33-36,42-43,46,52,57,76H,7-12,19-25,28,30-32,63H2,1-6H3,(H,69,78)(H,71,77)(H,65,66,70)/t36-,43+,46-,52+,59+/m0/s1
• InChIKey: WXEMLYULHWJBHC-RLOUKYNOSA-N
• XLogP: 8.28
• TPSA: 221.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.40
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176766521) is (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1ccc(-c2cc(Cn3cnc4c(NC5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)ncnc43)c(N3CCC[C@](N)(C(F)F)C3)cn2)cc1F.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WXEMLYULHWJBHC-RLOUKYNOSA-N. The full InChI is InChI=1S/C59H76F3N13O5S/c1-36(38-13-15-39(16-14-38)51-37(2)68-35-81-51)69-55(78)46-28-43(76)31-75(46)56(79)52(58(3,4)5)71-49(77)12-9-7-8-10-22-72-24-19-42(20-25-72)70-53-50-54(66-33-65-53)74(34-67-50)30-41-27-45(40-17-18-48(80-6)44(60)26-40)64-29-47(41)73-23-11-21-59(63,32-73)57(61)62/h13-18,26-27,29,33-36,42-43,46,52,57,76H,7-12,19-25,28,30-32,63H2,1-6H3,(H,69,78)(H,71,77)(H,65,66,70)/t36-,43+,46-,52+,59+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1136.40 g/mol, XLogP of 8.28, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[7-[4-[[9-[[5-[(3R)-3-amino-3-(difluoromethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]piperidin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176766521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).