bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C130H179N35O21 — CID 158456120

About bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158456120) has the molecular formula C130H179N35O21 and a molecular weight of 2568.09 g/mol. Its IUPAC name is bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158456120
• Molecular Formula: C130H179N35O21
• Molecular Weight: 2568.09 g/mol
• Exact Mass: 2566.40
• IUPAC Name: bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)N[C@@H]4CCCC[C@@]4(C)O)c3n2)c1=O.CC(C)n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)N[C@H]4CCCC[C@]4(C)O)c3n2)c1=O.CC(C)n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)N[C@H]4CCCC[C@]4(C)O)c3n2)c1=O.CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)N[C@@H]3CCCC[C@@]3(C)O)cnn12.CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)N[C@H]3CCCC[C@]3(C)O)cnn12
• InChI: InChI=1S/3C28H39N7O5.2C23H31N7O3/c3*1-17(2)34-14-10-11-19(25(34)37)30-21-15-22(33(7)26(38)40-27(3,4)5)35-23(32-21)18(16-29-35)24(36)31-20-12-8-9-13-28(20,6)39;2*1-14(2)29-11-7-8-16(22(29)32)26-18-12-19(24-4)30-20(28-18)15(13-25-30)21(31)27-17-9-5-6-10-23(17,3)33/h3*10-11,14-17,20,39H,8-9,12-13H2,1-7H3,(H,30,32)(H,31,36);2*7-8,11-14,17,24,33H,5-6,9-10H2,1-4H3,(H,26,28)(H,27,31)/t3*20-,28-;2*17-,23-/m10010/s1
• InChIKey: HEOZILMSNKJNBQ-ZRWABTFUSA-N
• XLogP: 17.39
• TPSA: 680.43 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 48
• Rotatable Bonds: 30
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2568.09
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158456120) is bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)N[C@@H]4CCCC[C@@]4(C)O)c3n2)c1=O.CC(C)n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)N[C@H]4CCCC[C@]4(C)O)c3n2)c1=O.CC(C)n1cccc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)N[C@H]4CCCC[C@]4(C)O)c3n2)c1=O.CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)N[C@@H]3CCCC[C@@]3(C)O)cnn12.CNc1cc(Nc2cccn(C(C)C)c2=O)nc2c(C(=O)N[C@H]3CCCC[C@]3(C)O)cnn12.

What is the InChIKey of bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HEOZILMSNKJNBQ-ZRWABTFUSA-N. The full InChI is InChI=1S/3C28H39N7O5.2C23H31N7O3/c3*1-17(2)34-14-10-11-19(25(34)37)30-21-15-22(33(7)26(38)40-27(3,4)5)35-23(32-21)18(16-29-35)24(36)31-20-12-8-9-13-28(20,6)39;2*1-14(2)29-11-7-8-16(22(29)32)26-18-12-19(24-4)30-20(28-18)15(13-25-30)21(31)27-17-9-5-6-10-23(17,3)33/h3*10-11,14-17,20,39H,8-9,12-13H2,1-7H3,(H,30,32)(H,31,36);2*7-8,11-14,17,24,33H,5-6,9-10H2,1-4H3,(H,26,28)(H,27,31)/t3*20-,28-;2*17-,23-/m10010/s1.

What are the key properties of bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 2568.09 g/mol, XLogP of 17.39, 30 rotatable bonds, 17 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl N-[3-[[(1S,2S)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate);tert-butyl N-[3-[[(1R,2R)-2-hydroxy-2-methylcyclohexyl]carbamoyl]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158456120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).