6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide

C34H40IN9O4 — CID 145078764

About 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide

6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 145078764) has the molecular formula C34H40IN9O4 and a molecular weight of 765.66 g/mol. Its IUPAC name is 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 145078764
• Molecular Formula: C34H40IN9O4
• Molecular Weight: 765.66 g/mol
• Exact Mass: 765.22
• IUPAC Name: 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: C=CC(=O)Nc1nn(C2CCOCC2)c2nc(-c3ccc(N4CCN(I)CC4)nc3)cc(C(=O)NCc3c(CCC)cc(C)[nH]c3=O)c12
• InChI: InChI=1S/C34H40IN9O4/c1-4-6-22-17-21(3)38-34(47)26(22)20-37-33(46)25-18-27(23-7-8-28(36-19-23)42-11-13-43(35)14-12-42)39-32-30(25)31(40-29(45)5-2)41-44(32)24-9-15-48-16-10-24/h5,7-8,17-19,24H,2,4,6,9-16,20H2,1,3H3,(H,37,46)(H,38,47)(H,40,41,45)
• InChIKey: FVORPOTYKJKTIV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 150.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide (CID 145078764) is 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide is C=CC(=O)Nc1nn(C2CCOCC2)c2nc(-c3ccc(N4CCN(I)CC4)nc3)cc(C(=O)NCc3c(CCC)cc(C)[nH]c3=O)c12.

What is the InChIKey of 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is FVORPOTYKJKTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40IN9O4/c1-4-6-22-17-21(3)38-34(47)26(22)20-37-33(46)25-18-27(23-7-8-28(36-19-23)42-11-13-43(35)14-12-42)39-32-30(25)31(40-29(45)5-2)41-44(32)24-9-15-48-16-10-24/h5,7-8,17-19,24H,2,4,6,9-16,20H2,1,3H3,(H,37,46)(H,38,47)(H,40,41,45).

What are the key properties of 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide?

6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 765.66 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(4-iodopiperazin-1-yl)-3-pyridinyl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)-3-(prop-2-enoylamino)pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 145078764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).