[2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid

C37H53FN6O3Si — CID 67008814

IUPAC[2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid
SMILESCC(C)c1c(N)nn2c(N(Cc3ccccc3)C(=O)O)cc([C@@H](CCCCCCCCc3ccc(F)nc3)O[Si](C)(C)C(C)(C)C)nc12
InChIInChI=1S/C37H53FN6O3Si/c1-26(2)33-34(39)42-44-32(43(36(45)46)25-28-18-14-12-15-19-28)23-29(41-35(33)44)30(47-48(6,7)37(3,4)5)20-16-11-9-8-10-13-17-27-21-22-31(38)40-24-27/h12,14-15,18-19,21-24,26,30H,8-11,13,16-17,20,25H2,1-7H3,(H2,39,42)(H,45,46)/t30-/m1/s1
InChIKeyOXGBRNGISYPUFL-SSEXGKCCSA-N
MW676.95 g/mol
LogP9.69
Rot. Bonds16

About [2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid

[2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid (PubChem CID 67008814) has the molecular formula C37H53FN6O3Si and a molecular weight of 676.95 g/mol. Its IUPAC name is [2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid
PubChem CID67008814
Molecular FormulaC37H53FN6O3Si
Molecular Weight676.95 g/mol
Exact Mass676.39
IUPAC Name[2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid
SMILESCC(C)c1c(N)nn2c(N(Cc3ccccc3)C(=O)O)cc([C@@H](CCCCCCCCc3ccc(F)nc3)O[Si](C)(C)C(C)(C)C)nc12
InChIInChI=1S/C37H53FN6O3Si/c1-26(2)33-34(39)42-44-32(43(36(45)46)25-28-18-14-12-15-19-28)23-29(41-35(33)44)30(47-48(6,7)37(3,4)5)20-16-11-9-8-10-13-17-27-21-22-31(38)40-24-27/h12,14-15,18-19,21-24,26,30H,8-11,13,16-17,20,25H2,1-7H3,(H2,39,42)(H,45,46)/t30-/m1/s1
InChIKeyOXGBRNGISYPUFL-SSEXGKCCSA-N
XLogP9.69
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.95
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid?
The IUPAC name of [2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid (CID 67008814) is [2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid.
What is the SMILES notation for [2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid?
The canonical SMILES for [2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid is CC(C)c1c(N)nn2c(N(Cc3ccccc3)C(=O)O)cc([C@@H](CCCCCCCCc3ccc(F)nc3)O[Si](C)(C)C(C)(C)C)nc12.
What is the InChIKey of [2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid?
The InChIKey is OXGBRNGISYPUFL-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H53FN6O3Si/c1-26(2)33-34(39)42-44-32(43(36(45)46)25-28-18-14-12-15-19-28)23-29(41-35(33)44)30(47-48(6,7)37(3,4)5)20-16-11-9-8-10-13-17-27-21-22-31(38)40-24-27/h12,14-15,18-19,21-24,26,30H,8-11,13,16-17,20,25H2,1-7H3,(H2,39,42)(H,45,46)/t30-/m1/s1.
What are the key properties of [2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid?
[2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid has a molecular weight of 676.95 g/mol, XLogP of 9.69, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-9-(6-fluoro-3-pyridinyl)nonyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-benzylcarbamic acid is sourced from PubChem (CID 67008814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).