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

C48H58N14O5S — CID 168896725

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

(2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168896725) has the molecular formula C48H58N14O5S and a molecular weight of 943.15 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168896725
• Molecular Formula: C48H58N14O5S
• Molecular Weight: 943.15 g/mol
• Exact Mass: 942.44
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ncc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC(c3cnc(N4CCC(n5nc(N)c6nnc(-c7ccccc7O)cc65)CC4)nc3)CC2)C(C)(C)C)cn1
• InChI: InChI=1S/C48H58N14O5S/c1-26(30-20-50-43(51-21-30)40-27(2)54-25-68-40)55-45(66)37-18-33(63)24-61(37)46(67)41(48(3,4)5)56-44(65)29-12-10-28(11-13-29)31-22-52-47(53-23-31)60-16-14-32(15-17-60)62-36-19-35(34-8-6-7-9-38(34)64)57-58-39(36)42(49)59-62/h6-9,19-23,25-26,28-29,32-33,37,41,63-64H,10-18,24H2,1-5H3,(H2,49,59)(H,55,66)(H,56,65)/t26?,28?,29?,33-,37+,41-/m1/s1
• InChIKey: YJBZJPRPRNTIHU-JTQNHGAHSA-N
• XLogP: 5.28
• TPSA: 256.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.15
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide (CID 168896725) is (2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ncc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC(c3cnc(N4CCC(n5nc(N)c6nnc(-c7ccccc7O)cc65)CC4)nc3)CC2)C(C)(C)C)cn1.

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

The InChIKey is YJBZJPRPRNTIHU-JTQNHGAHSA-N. The full InChI is InChI=1S/C48H58N14O5S/c1-26(30-20-50-43(51-21-30)40-27(2)54-25-68-40)55-45(66)37-18-33(63)24-61(37)46(67)41(48(3,4)5)56-44(65)29-12-10-28(11-13-29)31-22-52-47(53-23-31)60-16-14-32(15-17-60)62-36-19-35(34-8-6-7-9-38(34)64)57-58-39(36)42(49)59-62/h6-9,19-23,25-26,28-29,32-33,37,41,63-64H,10-18,24H2,1-5H3,(H2,49,59)(H,55,66)(H,56,65)/t26?,28?,29?,33-,37+,41-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 943.15 g/mol, XLogP of 5.28, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-(4-methyl-1,3-thiazol-5-yl)pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168896725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).