1-[(1S,5R)-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]octan-8-yl]-2-hydroxyethanone

C26H28N8O3 — CID 67295102

IUPAC1-[(1S,5R)-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]octan-8-yl]-2-hydroxyethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c1N
InChIInChI=1S/C26H28N8O3/c1-14(36)23-24(16-9-17-4-5-18(10-16)33(17)22(37)13-35)30-26-19(12-29-34(26)25(23)27)15-3-6-20(28-11-15)21-7-8-32(2)31-21/h3,6-8,11-12,16-18,35H,4-5,9-10,13,27H2,1-2H3/t16?,17-,18+
InChIKeyCBLFFRBRAPBWKP-AYHJJNSGSA-N
MW500.56 g/mol
LogP2.21
Rot. Bonds5

About 1-[(1S,5R)-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]octan-8-yl]-2-hydroxyethanone

1-[(1S,5R)-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]octan-8-yl]-2-hydroxyethanone (PubChem CID 67295102) 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-(1-methylpyrazol-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-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67295102
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name1-[(1S,5R)-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]octan-8-yl]-2-hydroxyethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c1N
InChIInChI=1S/C26H28N8O3/c1-14(36)23-24(16-9-17-4-5-18(10-16)33(17)22(37)13-35)30-26-19(12-29-34(26)25(23)27)15-3-6-20(28-11-15)21-7-8-32(2)31-21/h3,6-8,11-12,16-18,35H,4-5,9-10,13,27H2,1-2H3/t16?,17-,18+
InChIKeyCBLFFRBRAPBWKP-AYHJJNSGSA-N
XLogP2.21
TPSA144.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(1S,5R)-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]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-methylpyrazol-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-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67295102) is 1-[(1S,5R)-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]octan-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,5R)-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]octan-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,5R)-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]octan-8-yl]-2-hydroxyethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc(-c4ccn(C)n4)nc3)cnn2c1N.
What is the InChIKey of 1-[(1S,5R)-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]octan-8-yl]-2-hydroxyethanone?
The InChIKey is CBLFFRBRAPBWKP-AYHJJNSGSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-14(36)23-24(16-9-17-4-5-18(10-16)33(17)22(37)13-35)30-26-19(12-29-34(26)25(23)27)15-3-6-20(28-11-15)21-7-8-32(2)31-21/h3,6-8,11-12,16-18,35H,4-5,9-10,13,27H2,1-2H3/t16?,17-,18+.
What are the key properties of 1-[(1S,5R)-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]octan-8-yl]-2-hydroxyethanone?
1-[(1S,5R)-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]octan-8-yl]-2-hydroxyethanone has a molecular weight of 500.56 g/mol, XLogP of 2.21, 5 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-methylpyrazol-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 67295102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).