1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C27H30N8O3 — CID 67294366

IUPAC1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCCn1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)n1
InChIInChI=1S/C27H30N8O3/c1-3-33-9-8-22(32-33)21-7-4-16(12-29-21)20-13-30-35-26(28)24(15(2)37)25(31-27(20)35)17-10-18-5-6-19(11-17)34(18)23(38)14-36/h4,7-9,12-13,17-19,36H,3,5-6,10-11,14,28H2,1-2H3/t17?,18-,19+
InChIKeyXIGSUPNFFAWJIK-YQQQUEKLSA-N
MW514.59 g/mol
LogP2.69
Rot. Bonds6

About 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 67294366) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67294366
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCCn1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)n1
InChIInChI=1S/C27H30N8O3/c1-3-33-9-8-22(32-33)21-7-4-16(12-29-21)20-13-30-35-26(28)24(15(2)37)25(31-27(20)35)17-10-18-5-6-19(11-17)34(18)23(38)14-36/h4,7-9,12-13,17-19,36H,3,5-6,10-11,14,28H2,1-2H3/t17?,18-,19+
InChIKeyXIGSUPNFFAWJIK-YQQQUEKLSA-N
XLogP2.69
TPSA144.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67294366) is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is CCn1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)n1.
What is the InChIKey of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is XIGSUPNFFAWJIK-YQQQUEKLSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-3-33-9-8-22(32-33)21-7-4-16(12-29-21)20-13-30-35-26(28)24(15(2)37)25(31-27(20)35)17-10-18-5-6-19(11-17)34(18)23(38)14-36/h4,7-9,12-13,17-19,36H,3,5-6,10-11,14,28H2,1-2H3/t17?,18-,19+.
What are the key properties of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 514.59 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1-ethylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 67294366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).