1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C30H36N10O2 — CID 123522198

About 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 123522198) has the molecular formula C30H36N10O2 and a molecular weight of 568.69 g/mol. Its IUPAC name is 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 123522198
• Molecular Formula: C30H36N10O2
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.30
• IUPAC Name: 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: [H]/N=C(\C/C=N/C)c1ccc(-c2cnn3c(N)c(C(C)=O)c(C4CC5CCC(C4)N5C(=O)C4N=NCC4CC)nc23)cn1
• InChI: InChI=1S/C30H36N10O2/c1-4-17-14-35-38-27(17)30(42)39-20-6-7-21(39)12-19(11-20)26-25(16(2)41)28(32)40-29(37-26)22(15-36-40)18-5-8-24(34-13-18)23(31)9-10-33-3/h5,8,10,13,15,17,19-21,27,31H,4,6-7,9,11-12,14,32H2,1-3H3/b31-23+,33-10+
• InChIKey: UAWZJLFZNGELBO-WZVCCTHOSA-N
• XLogP: 4.13
• TPSA: 167.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 123522198) is 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is [H]/N=C(\C/C=N/C)c1ccc(-c2cnn3c(N)c(C(C)=O)c(C4CC5CCC(C4)N5C(=O)C4N=NCC4CC)nc23)cn1.

What is the InChIKey of 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is UAWZJLFZNGELBO-WZVCCTHOSA-N. The full InChI is InChI=1S/C30H36N10O2/c1-4-17-14-35-38-27(17)30(42)39-20-6-7-21(39)12-19(11-20)26-25(16(2)41)28(32)40-29(37-26)22(15-36-40)18-5-8-24(34-13-18)23(31)9-10-33-3/h5,8,10,13,15,17,19-21,27,31H,4,6-7,9,11-12,14,32H2,1-3H3/b31-23+,33-10+.

What are the key properties of 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 568.69 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-5-[8-(4-ethyl-4,5-dihydro-3H-pyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-methyliminopropanimidoyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 123522198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).