2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H32N8O4 — CID 71115884

IUPAC2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1C2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccn(C)n5)nc4)cnn3c(N)c1C(C)=O)C2
InChIInChI=1S/C28H32N8O4/c1-16(37)24-25(18-12-19-5-6-20(13-18)35(19)28(38)40-11-10-39-3)32-27-21(15-31-36(27)26(24)29)17-4-7-22(30-14-17)23-8-9-34(2)33-23/h4,7-9,14-15,18-20H,5-6,10-13,29H2,1-3H3/t18?,19-,20?/m0/s1
InChIKeyYNIHUXOJQWPZEX-GPJFCIFZSA-N
MW544.62 g/mol
LogP3.47
Rot. Bonds7

About 2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71115884) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71115884
Molecular FormulaC28H32N8O4
Molecular Weight544.62 g/mol
Exact Mass544.25
IUPAC Name2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCOC(=O)N1C2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccn(C)n5)nc4)cnn3c(N)c1C(C)=O)C2
InChIInChI=1S/C28H32N8O4/c1-16(37)24-25(18-12-19-5-6-20(13-18)35(19)28(38)40-11-10-39-3)32-27-21(15-31-36(27)26(24)29)17-4-7-22(30-14-17)23-8-9-34(2)33-23/h4,7-9,14-15,18-20H,5-6,10-13,29H2,1-3H3/t18?,19-,20?/m0/s1
InChIKeyYNIHUXOJQWPZEX-GPJFCIFZSA-N
XLogP3.47
TPSA142.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71115884) is 2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCCOC(=O)N1C2CC[C@H]1CC(c1nc3c(-c4ccc(-c5ccn(C)n5)nc4)cnn3c(N)c1C(C)=O)C2.
What is the InChIKey of 2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YNIHUXOJQWPZEX-GPJFCIFZSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-16(37)24-25(18-12-19-5-6-20(13-18)35(19)28(38)40-11-10-39-3)32-27-21(15-31-36(27)26(24)29)17-4-7-22(30-14-17)23-8-9-34(2)33-23/h4,7-9,14-15,18-20H,5-6,10-13,29H2,1-3H3/t18?,19-,20?/m0/s1.
What are the key properties of 2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 544.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (5S)-3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71115884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).