4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

C75H103FN22O7S2 — CID 163684185

About 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 163684185) has the molecular formula C75H103FN22O7S2 and a molecular weight of 1507.93 g/mol. Its IUPAC name is 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 163684185
• Molecular Formula: C75H103FN22O7S2
• Molecular Weight: 1507.93 g/mol
• Exact Mass: 1506.78
• IUPAC Name: 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: CC(C)c1cnn2c(Nc3ccc(N4CCN(C)C(N5CC[C@H](CNc6cc(NC7CCN(S(=O)(=O)c8ccc(F)c(C9C[C@H](CNc%10cc(Nc%11ccc(S(=O)(=O)N(C)C)cc%11)n%11ncc(C(C)C)c%11n%10)[C@@H](O)CN9)c8)CC7)n7ncc(C(C)C)c7n6)[C@@H](O)C5)C4)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
• InChI: InChI=1S/C75H103FN22O7S2/c1-45(2)58-38-82-96-69(32-66(88-73(58)96)79-35-48-20-24-77-41-63(48)99)85-51-10-14-54(15-11-51)93-29-28-92(9)72(44-93)94-25-21-49(65(101)43-94)36-80-67-33-71(98-74(89-67)59(40-84-98)46(3)4)87-53-22-26-95(27-23-53)107(104,105)56-18-19-61(76)57(31-56)62-30-50(64(100)42-78-62)37-81-68-34-70(97-75(90-68)60(39-83-97)47(5)6)86-52-12-16-55(17-13-52)106(102,103)91(7)8/h10-19,31-34,38-40,45-50,53,62-65,72,77-78,85-87,99-101H,20-30,35-37,41-44H2,1-9H3,(H,79,88)(H,80,89)(H,81,90)/t48-,49-,50-,62?,63+,64+,65+,72?/m1/s1
• InChIKey: JNKLYQCECQNLQD-KNIDRKIYSA-N
• XLogP: 7.71
• TPSA: 331.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1507.93
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 163684185) is 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is CC(C)c1cnn2c(Nc3ccc(N4CCN(C)C(N5CC[C@H](CNc6cc(NC7CCN(S(=O)(=O)c8ccc(F)c(C9C[C@H](CNc%10cc(Nc%11ccc(S(=O)(=O)N(C)C)cc%11)n%11ncc(C(C)C)c%11n%10)[C@@H](O)CN9)c8)CC7)n7ncc(C(C)C)c7n6)[C@@H](O)C5)C4)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.

What is the InChIKey of 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is JNKLYQCECQNLQD-KNIDRKIYSA-N. The full InChI is InChI=1S/C75H103FN22O7S2/c1-45(2)58-38-82-96-69(32-66(88-73(58)96)79-35-48-20-24-77-41-63(48)99)85-51-10-14-54(15-11-51)93-29-28-92(9)72(44-93)94-25-21-49(65(101)43-94)36-80-67-33-71(98-74(89-67)59(40-84-98)46(3)4)87-53-22-26-95(27-23-53)107(104,105)56-18-19-61(76)57(31-56)62-30-50(64(100)42-78-62)37-81-68-34-70(97-75(90-68)60(39-83-97)47(5)6)86-52-12-16-55(17-13-52)106(102,103)91(7)8/h10-19,31-34,38-40,45-50,53,62-65,72,77-78,85-87,99-101H,20-30,35-37,41-44H2,1-9H3,(H,79,88)(H,80,89)(H,81,90)/t48-,49-,50-,62?,63+,64+,65+,72?/m1/s1.

What are the key properties of 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?

4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 1507.93 g/mol, XLogP of 7.71, 25 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[(4R,5R)-2-[2-fluoro-5-[4-[[5-[[(3R,4R)-3-hydroxy-1-[4-[4-[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-1-methylpiperazin-2-yl]piperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylphenyl]-5-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 163684185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).