(3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide

C30H44N8O2 — CID 161266750

About (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide

(3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide (PubChem CID 161266750) has the molecular formula C30H44N8O2 and a molecular weight of 548.74 g/mol. Its IUPAC name is (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide
• PubChem CID: 161266750
• Molecular Formula: C30H44N8O2
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.36
• IUPAC Name: (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide
• SMILES: [H]/N=C(\C)c1nc(C)nc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@H]5CCCOC5)(CC3)CC4)C2)c1NC
• InChI: InChI=1S/C30H44N8O2/c1-19(31)25-26(32-4)27(34-21(3)33-25)37-14-7-24-23(16-37)20(2)36-38(24)18-29-8-11-30(12-9-29,13-10-29)35-28(39)22-6-5-15-40-17-22/h22,31-32H,5-18H2,1-4H3,(H,35,39)/b31-19+/t22-,29?,30?/m0/s1
• InChIKey: VDHDJKPJRNGMHN-OHNOTACTSA-N
• XLogP: 3.92
• TPSA: 121.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide?

The IUPAC name of (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide (CID 161266750) is (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide.

What is the SMILES notation for (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide?

The canonical SMILES for (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide is [H]/N=C(\C)c1nc(C)nc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@H]5CCCOC5)(CC3)CC4)C2)c1NC.

What is the InChIKey of (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide?

The InChIKey is VDHDJKPJRNGMHN-OHNOTACTSA-N. The full InChI is InChI=1S/C30H44N8O2/c1-19(31)25-26(32-4)27(34-21(3)33-25)37-14-7-24-23(16-37)20(2)36-38(24)18-29-8-11-30(12-9-29,13-10-29)35-28(39)22-6-5-15-40-17-22/h22,31-32H,5-18H2,1-4H3,(H,35,39)/b31-19+/t22-,29?,30?/m0/s1.

What are the key properties of (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide?

(3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide has a molecular weight of 548.74 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[4-[[5-[6-ethanimidoyl-2-methyl-5-(methylamino)pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]oxane-3-carboxamide is sourced from PubChem (CID 161266750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).