(3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid

C34H52N6O7Si — CID 68952990

About (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid (PubChem CID 68952990) has the molecular formula C34H52N6O7Si and a molecular weight of 684.91 g/mol. Its IUPAC name is (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 68952990
• Molecular Formula: C34H52N6O7Si
• Molecular Weight: 684.91 g/mol
• Exact Mass: 684.37
• IUPAC Name: (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
• SMILES: CCOc1ccc(N(C(=O)OC(C)(C)C)c2c(CC(O)CO[Si](C)(C)C(C)(C)C)c(N[C@H]3CCCN(C(=O)O)C3)nc3ccnn23)cc1
• InChI: InChI=1S/C34H52N6O7Si/c1-10-45-26-15-13-24(14-16-26)39(32(44)47-33(2,3)4)30-27(20-25(41)22-46-48(8,9)34(5,6)7)29(37-28-17-18-35-40(28)30)36-23-12-11-19-38(21-23)31(42)43/h13-18,23,25,41H,10-12,19-22H2,1-9H3,(H,36,37)(H,42,43)/t23-,25?/m0/s1
• InChIKey: GMZYUMTZXWCDPF-LFQPHHBNSA-N
• XLogP: 6.68
• TPSA: 150.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.91
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid (CID 68952990) is (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid is CCOc1ccc(N(C(=O)OC(C)(C)C)c2c(CC(O)CO[Si](C)(C)C(C)(C)C)c(N[C@H]3CCCN(C(=O)O)C3)nc3ccnn23)cc1.

What is the InChIKey of (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is GMZYUMTZXWCDPF-LFQPHHBNSA-N. The full InChI is InChI=1S/C34H52N6O7Si/c1-10-45-26-15-13-24(14-16-26)39(32(44)47-33(2,3)4)30-27(20-25(41)22-46-48(8,9)34(5,6)7)29(37-28-17-18-35-40(28)30)36-23-12-11-19-38(21-23)31(42)43/h13-18,23,25,41H,10-12,19-22H2,1-9H3,(H,36,37)(H,42,43)/t23-,25?/m0/s1.

What are the key properties of (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?

(3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 684.91 g/mol, XLogP of 6.68, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[6-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68952990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).