4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide

C60H76F4N14O6S — CID 176766561

About 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide

4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide (PubChem CID 176766561) has the molecular formula C60H76F4N14O6S and a molecular weight of 1197.42 g/mol. Its IUPAC name is 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide
• PubChem CID: 176766561
• Molecular Formula: C60H76F4N14O6S
• Molecular Weight: 1197.42 g/mol
• Exact Mass: 1196.57
• IUPAC Name: 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCN(CC3CCC(COc4cc(F)c(-c5cc(Cn6cnc7c(N)ncnc76)c(N6CCC[C@](N)([C@H](O)C(F)F)C6)cn5)cc4F)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C60H76F4N14O6S/c1-34(38-11-13-39(14-12-38)50-35(2)71-33-85-50)72-56(81)46-22-41(79)28-78(46)57(82)51(59(3,4)5)73-58(83)75-19-17-74(18-20-75)26-36-7-9-37(10-8-36)29-84-48-24-43(61)42(23-44(48)62)45-21-40(27-77-32-70-49-54(65)68-31-69-55(49)77)47(25-67-45)76-16-6-15-60(66,30-76)52(80)53(63)64/h11-14,21,23-25,31-34,36-37,41,46,51-53,79-80H,6-10,15-20,22,26-30,66H2,1-5H3,(H,72,81)(H,73,83)(H2,65,68,69)/t34-,36?,37?,41+,46-,51+,52+,60+/m0/s1
• InChIKey: CNDNBHGKYBQDBU-KQBATQRJSA-N
• XLogP: 6.92
• TPSA: 259.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1197.42
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide?

The IUPAC name of 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide (CID 176766561) is 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCN(CC3CCC(COc4cc(F)c(-c5cc(Cn6cnc7c(N)ncnc76)c(N6CCC[C@](N)([C@H](O)C(F)F)C6)cn5)cc4F)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide?

The InChIKey is CNDNBHGKYBQDBU-KQBATQRJSA-N. The full InChI is InChI=1S/C60H76F4N14O6S/c1-34(38-11-13-39(14-12-38)50-35(2)71-33-85-50)72-56(81)46-22-41(79)28-78(46)57(82)51(59(3,4)5)73-58(83)75-19-17-74(18-20-75)26-36-7-9-37(10-8-36)29-84-48-24-43(61)42(23-44(48)62)45-21-40(27-77-32-70-49-54(65)68-31-69-55(49)77)47(25-67-45)76-16-6-15-60(66,30-76)52(80)53(63)64/h11-14,21,23-25,31-34,36-37,41,46,51-53,79-80H,6-10,15-20,22,26-30,66H2,1-5H3,(H,72,81)(H,73,83)(H2,65,68,69)/t34-,36?,37?,41+,46-,51+,52+,60+/m0/s1.

What are the key properties of 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide?

4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide has a molecular weight of 1197.42 g/mol, XLogP of 6.92, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methyl]cyclohexyl]methyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 176766561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).