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

C25H25N7O3S — CID 67295115

IUPAC1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-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(-c4nccs4)nc3)cnn2c1N
InChIInChI=1S/C25H25N7O3S/c1-13(34)21-22(15-8-16-3-4-17(9-15)31(16)20(35)12-33)30-24-18(11-29-32(24)23(21)26)14-2-5-19(28-10-14)25-27-6-7-36-25/h2,5-7,10-11,15-17,33H,3-4,8-9,12,26H2,1H3/t15?,16-,17+
InChIKeyGNTVBHRCCOWGFS-ALOPSCKCSA-N
MW503.59 g/mol
LogP2.93
Rot. Bonds5

About 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 67295115) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67295115
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-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(-c4nccs4)nc3)cnn2c1N
InChIInChI=1S/C25H25N7O3S/c1-13(34)21-22(15-8-16-3-4-17(9-15)31(16)20(35)12-33)30-24-18(11-29-32(24)23(21)26)14-2-5-19(28-10-14)25-27-6-7-36-25/h2,5-7,10-11,15-17,33H,3-4,8-9,12,26H2,1H3/t15?,16-,17+
InChIKeyGNTVBHRCCOWGFS-ALOPSCKCSA-N
XLogP2.93
TPSA139.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67295115) is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-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(-c4nccs4)nc3)cnn2c1N.
What is the InChIKey of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is GNTVBHRCCOWGFS-ALOPSCKCSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-13(34)21-22(15-8-16-3-4-17(9-15)31(16)20(35)12-33)30-24-18(11-29-32(24)23(21)26)14-2-5-19(28-10-14)25-27-6-7-36-25/h2,5-7,10-11,15-17,33H,3-4,8-9,12,26H2,1H3/t15?,16-,17+.
What are the key properties of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-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-(1,3-thiazol-2-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 503.59 g/mol, XLogP of 2.93, 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-(1,3-thiazol-2-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 67295115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).