(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

C43H56N14O8 — CID 158330073

About (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (PubChem CID 158330073) has the molecular formula C43H56N14O8 and a molecular weight of 897.01 g/mol. Its IUPAC name is (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
• PubChem CID: 158330073
• Molecular Formula: C43H56N14O8
• Molecular Weight: 897.01 g/mol
• Exact Mass: 896.44
• IUPAC Name: (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C4)nc23)cn1
• InChI: InChI=1S/C22H29N7O4.C21H27N7O4/c1-22(2,3)33-21(31)28-12-13(6-7-17(28)20(30)32-5)16-8-18(23)29-19(26-16)15(10-25-29)14-9-24-27(4)11-14;1-21(2,3)32-20(31)27-11-12(5-6-16(27)19(29)30)15-7-17(22)28-18(25-15)14(9-24-28)13-8-23-26(4)10-13/h8-11,13,17H,6-7,12,23H2,1-5H3;7-10,12,16H,5-6,11,22H2,1-4H3,(H,29,30)/t13-,17-;12-,16-/m00/s1
• InChIKey: GPWWNEMTUKKSDY-MAJONTTLSA-N
• XLogP: 4.65
• TPSA: 270.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.01
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?

The IUPAC name of (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (CID 158330073) is (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.

What is the SMILES notation for (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?

The canonical SMILES for (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OC(C)(C)C.Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C4)nc23)cn1.

What is the InChIKey of (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?

The InChIKey is GPWWNEMTUKKSDY-MAJONTTLSA-N. The full InChI is InChI=1S/C22H29N7O4.C21H27N7O4/c1-22(2,3)33-21(31)28-12-13(6-7-17(28)20(30)32-5)16-8-18(23)29-19(26-16)15(10-25-29)14-9-24-27(4)11-14;1-21(2,3)32-20(31)27-11-12(5-6-16(27)19(29)30)15-7-17(22)28-18(25-15)14(9-24-28)13-8-23-26(4)10-13/h8-11,13,17H,6-7,12,23H2,1-5H3;7-10,12,16H,5-6,11,22H2,1-4H3,(H,29,30)/t13-,17-;12-,16-/m00/s1.

What are the key properties of (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?

(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate has a molecular weight of 897.01 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 158330073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).