[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate

C59H79ClF6N12O10Si2 — CID 158628970

About [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate

[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 158628970) has the molecular formula C59H79ClF6N12O10Si2 and a molecular weight of 1321.97 g/mol. Its IUPAC name is [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate
• PubChem CID: 158628970
• Molecular Formula: C59H79ClF6N12O10Si2
• Molecular Weight: 1321.97 g/mol
• Exact Mass: 1320.52
• IUPAC Name: [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate
• SMILES: C.COC(=O)[C@@H]1C[C@@H](N)[C@H](O)C1.COC(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3c2c(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)nn3COCC[Si](C)(C)C)C1.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(Cl)ncnc21
• InChI: InChI=1S/C29H37F3N6O5Si.C22H25ClF3N5O2Si.C7H13NO3.CH4/c1-42-29(41)16-9-21(23(39)10-16)35-26-24-25(36-38(27(24)34-14-33-26)15-43-7-8-44(2,3)4)28(40)37-13-18(31)12-22(37)19-11-17(30)5-6-20(19)32;1-34(2,3)7-6-33-12-31-21-18(20(23)27-11-28-21)19(29-31)22(32)30-10-14(25)9-17(30)15-8-13(24)4-5-16(15)26;1-11-7(10)4-2-5(8)6(9)3-4;/h5-6,11,14,16,18,21-23,39H,7-10,12-13,15H2,1-4H3,(H,33,34,35);4-5,8,11,14,17H,6-7,9-10,12H2,1-3H3;4-6,9H,2-3,8H2,1H3;1H4/t16-,18+,21-,22-,23-;14-,17+;4-,5-,6-;/m101./s1
• InChIKey: HYYJPLHMCPFTNH-BWVNZPECSA-N
• XLogP: 8.96
• TPSA: 277.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.97
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?

The IUPAC name of [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate (CID 158628970) is [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate.

What is the SMILES notation for [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?

The canonical SMILES for [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate is C.COC(=O)[C@@H]1C[C@@H](N)[C@H](O)C1.COC(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3c2c(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)nn3COCC[Si](C)(C)C)C1.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(Cl)ncnc21.

What is the InChIKey of [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?

The InChIKey is HYYJPLHMCPFTNH-BWVNZPECSA-N. The full InChI is InChI=1S/C29H37F3N6O5Si.C22H25ClF3N5O2Si.C7H13NO3.CH4/c1-42-29(41)16-9-21(23(39)10-16)35-26-24-25(36-38(27(24)34-14-33-26)15-43-7-8-44(2,3)4)28(40)37-13-18(31)12-22(37)19-11-17(30)5-6-20(19)32;1-34(2,3)7-6-33-12-31-21-18(20(23)27-11-28-21)19(29-31)22(32)30-10-14(25)9-17(30)15-8-13(24)4-5-16(15)26;1-11-7(10)4-2-5(8)6(9)3-4;/h5-6,11,14,16,18,21-23,39H,7-10,12-13,15H2,1-4H3,(H,33,34,35);4-5,8,11,14,17H,6-7,9-10,12H2,1-3H3;4-6,9H,2-3,8H2,1H3;1H4/t16-,18+,21-,22-,23-;14-,17+;4-,5-,6-;/m101./s1.

What are the key properties of [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate?

[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 1321.97 g/mol, XLogP of 8.96, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone;methane;methyl (1R,3R,4R)-3-amino-4-hydroxycyclopentane-1-carboxylate;methyl (1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 158628970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).