(2S,4R)-1-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H74N14O7S — CID 170181155

About (2S,4R)-1-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170181155) has the molecular formula C60H74N14O7S and a molecular weight of 1135.41 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170181155
• Molecular Formula: C60H74N14O7S
• Molecular Weight: 1135.41 g/mol
• Exact Mass: 1134.56
• IUPAC Name: (2S,4R)-1-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCC(CN4CCC(OC5CC(Oc6cnc(N7CCC(n8nc(N)c9nnc(-c%10ccccc%10O)cc98)CC7)nc6)C5)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C60H74N14O7S/c1-35(2)54(59(78)73-33-42(75)25-50(73)58(77)65-36(3)39-9-11-40(12-10-39)56-37(4)64-34-82-56)52-29-53(69-81-52)71-21-13-38(14-22-71)32-70-19-17-43(18-20-70)79-44-26-45(27-44)80-46-30-62-60(63-31-46)72-23-15-41(16-24-72)74-49-28-48(47-7-5-6-8-51(47)76)66-67-55(49)57(61)68-74/h5-12,28-31,34-36,38,41-45,50,54,75-76H,13-27,32-33H2,1-4H3,(H2,61,68)(H,65,77)/t36-,42+,44?,45?,50-,54?/m0/s1
• InChIKey: VMZNANHPGNVBFV-KREQECHLSA-N
• XLogP: 7.72
• TPSA: 252.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.41
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170181155) is (2S,4R)-1-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCC(CN4CCC(OC5CC(Oc6cnc(N7CCC(n8nc(N)c9nnc(-c%10ccccc%10O)cc98)CC7)nc6)C5)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is VMZNANHPGNVBFV-KREQECHLSA-N. The full InChI is InChI=1S/C60H74N14O7S/c1-35(2)54(59(78)73-33-42(75)25-50(73)58(77)65-36(3)39-9-11-40(12-10-39)56-37(4)64-34-82-56)52-29-53(69-81-52)71-21-13-38(14-22-71)32-70-19-17-43(18-20-70)79-44-26-45(27-44)80-46-30-62-60(63-31-46)72-23-15-41(16-24-72)74-49-28-48(47-7-5-6-8-51(47)76)66-67-55(49)57(61)68-74/h5-12,28-31,34-36,38,41-45,50,54,75-76H,13-27,32-33H2,1-4H3,(H2,61,68)(H,65,77)/t36-,42+,44?,45?,50-,54?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1135.41 g/mol, XLogP of 7.72, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[4-[[4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxycyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170181155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).