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

C26H28N8O3 — CID 67294557

IUPAC1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-5-methyl-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3cnc(-c4ncc[nH]4)c(C)c3)cnn2c1N
InChIInChI=1S/C26H28N8O3/c1-13-7-16(10-30-22(13)25-28-5-6-29-25)19-11-31-34-24(27)21(14(2)36)23(32-26(19)34)15-8-17-3-4-18(9-15)33(17)20(37)12-35/h5-7,10-11,15,17-18,35H,3-4,8-9,12,27H2,1-2H3,(H,28,29)/t15?,17-,18+
InChIKeyVMUZNHTWBCIMRA-ZNXRZULTSA-N
MW500.56 g/mol
LogP2.50
Rot. Bonds5

About 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-5-methyl-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-(1H-imidazol-2-yl)-5-methyl-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 67294557) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-5-methyl-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-(1H-imidazol-2-yl)-5-methyl-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67294557
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-5-methyl-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3cnc(-c4ncc[nH]4)c(C)c3)cnn2c1N
InChIInChI=1S/C26H28N8O3/c1-13-7-16(10-30-22(13)25-28-5-6-29-25)19-11-31-34-24(27)21(14(2)36)23(32-26(19)34)15-8-17-3-4-18(9-15)33(17)20(37)12-35/h5-7,10-11,15,17-18,35H,3-4,8-9,12,27H2,1-2H3,(H,28,29)/t15?,17-,18+
InChIKeyVMUZNHTWBCIMRA-ZNXRZULTSA-N
XLogP2.50
TPSA155.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-5-methyl-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-(1H-imidazol-2-yl)-5-methyl-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-(1H-imidazol-2-yl)-5-methyl-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67294557) is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-5-methyl-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-(1H-imidazol-2-yl)-5-methyl-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-(1H-imidazol-2-yl)-5-methyl-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3cnc(-c4ncc[nH]4)c(C)c3)cnn2c1N.
What is the InChIKey of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-5-methyl-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is VMUZNHTWBCIMRA-ZNXRZULTSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-13-7-16(10-30-22(13)25-28-5-6-29-25)19-11-31-34-24(27)21(14(2)36)23(32-26(19)34)15-8-17-3-4-18(9-15)33(17)20(37)12-35/h5-7,10-11,15,17-18,35H,3-4,8-9,12,27H2,1-2H3,(H,28,29)/t15?,17-,18+.
What are the key properties of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-5-methyl-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-(1H-imidazol-2-yl)-5-methyl-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 500.56 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-5-methyl-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 67294557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).