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

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

1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 123206402) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name	1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID	123206402
Molecular Formula	C27H32N8O3
Molecular Weight	516.61 g/mol
Exact Mass	516.26
IUPAC Name	1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILES	[H]/N=C(\C/C=N/CC)c1ccc(-c2cnn3c(N)c(C(C)=O)c(C4CC5CCC(C4)N5C(=O)CO)nc23)cn1
InChI	InChI=1S/C27H32N8O3/c1-3-30-9-8-21(28)22-7-4-16(12-31-22)20-13-32-35-26(29)24(15(2)37)25(33-27(20)35)17-10-18-5-6-19(11-17)34(18)23(38)14-36/h4,7,9,12-13,17-19,28,36H,3,5-6,8,10-11,14,29H2,1-2H3/b28-21+,30-9+
InChIKey	IWRWEWRJUUGESB-VERQKIMSSA-N
XLogP	2.65
TPSA	162.92 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The IUPAC name of 1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 123206402) is 1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-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-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is [H]/N=C(\C/C=N/CC)c1ccc(-c2cnn3c(N)c(C(C)=O)c(C4CC5CCC(C4)N5C(=O)CO)nc23)cn1.

What is the InChIKey of 1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The InChIKey is IWRWEWRJUUGESB-VERQKIMSSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-3-30-9-8-21(28)22-7-4-16(12-31-22)20-13-32-35-26(29)24(15(2)37)25(33-27(20)35)17-10-18-5-6-19(11-17)34(18)23(38)14-36/h4,7,9,12-13,17-19,28,36H,3,5-6,8,10-11,14,29H2,1-2H3/b28-21+,30-9+.

What are the key properties of 1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 516.61 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-acetyl-7-amino-3-[6-(3-ethyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 123206402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).