2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide

C24H30N8O4S2 — CID 123829677

IUPAC2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide
SMILESC=CN/C(=N\C)C(=O)N1C2CCC1CC(c1nc3c(-c4cnc(C(C)O)s4)cnn3c(N)c1S(C)(=O)=O)C2
InChIInChI=1S/C24H30N8O4S2/c1-5-27-21(26-3)24(34)31-14-6-7-15(31)9-13(8-14)18-19(38(4,35)36)20(25)32-22(30-18)16(10-29-32)17-11-28-23(37-17)12(2)33/h5,10-15,33H,1,6-9,25H2,2-4H3,(H,26,27)
InChIKeyILBBHCQRRCJTJW-UHFFFAOYSA-N
MW558.69 g/mol
LogP1.89
Rot. Bonds5

About 2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide

2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide (PubChem CID 123829677) has the molecular formula C24H30N8O4S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide.

Molecular Properties

Compound Name2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide
PubChem CID123829677
Molecular FormulaC24H30N8O4S2
Molecular Weight558.69 g/mol
Exact Mass558.18
IUPAC Name2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide
SMILESC=CN/C(=N\C)C(=O)N1C2CCC1CC(c1nc3c(-c4cnc(C(C)O)s4)cnn3c(N)c1S(C)(=O)=O)C2
InChIInChI=1S/C24H30N8O4S2/c1-5-27-21(26-3)24(34)31-14-6-7-15(31)9-13(8-14)18-19(38(4,35)36)20(25)32-22(30-18)16(10-29-32)17-11-28-23(37-17)12(2)33/h5,10-15,33H,1,6-9,25H2,2-4H3,(H,26,27)
InChIKeyILBBHCQRRCJTJW-UHFFFAOYSA-N
XLogP1.89
TPSA168.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide?
The IUPAC name of 2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide (CID 123829677) is 2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide.
What is the SMILES notation for 2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide?
The canonical SMILES for 2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide is C=CN/C(=N\C)C(=O)N1C2CCC1CC(c1nc3c(-c4cnc(C(C)O)s4)cnn3c(N)c1S(C)(=O)=O)C2.
What is the InChIKey of 2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide?
The InChIKey is ILBBHCQRRCJTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O4S2/c1-5-27-21(26-3)24(34)31-14-6-7-15(31)9-13(8-14)18-19(38(4,35)36)20(25)32-22(30-18)16(10-29-32)17-11-28-23(37-17)12(2)33/h5,10-15,33H,1,6-9,25H2,2-4H3,(H,26,27).
What are the key properties of 2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide?
2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide has a molecular weight of 558.69 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-amino-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N-ethenyl-N'-methyl-2-oxoethanimidamide is sourced from PubChem (CID 123829677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).