(2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine

C37H49IN8O5 — CID 172572825

About (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine

(2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine (PubChem CID 172572825) has the molecular formula C37H49IN8O5 and a molecular weight of 812.75 g/mol. Its IUPAC name is (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine
• PubChem CID: 172572825
• Molecular Formula: C37H49IN8O5
• Molecular Weight: 812.75 g/mol
• Exact Mass: 812.29
• IUPAC Name: (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine
• SMILES: C#Cc1nn(C2CCCCO2)c2cnc(-c3c(C)nn(C)c3O[C@@H](C)CN(C)Cc3c(I)c(OCC)nn3CC3(OC4CCCCO4)CC3)cc12
• InChI: InChI=1S/C37H49IN8O5/c1-7-27-26-19-28(39-20-29(26)46(41-27)31-13-9-11-17-48-31)33-25(4)40-44(6)36(33)50-24(3)21-43(5)22-30-34(38)35(47-8-2)42-45(30)23-37(15-16-37)51-32-14-10-12-18-49-32/h1,19-20,24,31-32H,8-18,21-23H2,2-6H3/t24-,31?,32?/m0/s1
• InChIKey: LDXSQQMZTJLWDU-RMXAPTINSA-N
• XLogP: 6.00
• TPSA: 115.74 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.75
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine?

The IUPAC name of (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine (CID 172572825) is (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine.

What is the SMILES notation for (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine?

The canonical SMILES for (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine is C#Cc1nn(C2CCCCO2)c2cnc(-c3c(C)nn(C)c3O[C@@H](C)CN(C)Cc3c(I)c(OCC)nn3CC3(OC4CCCCO4)CC3)cc12.

What is the InChIKey of (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine?

The InChIKey is LDXSQQMZTJLWDU-RMXAPTINSA-N. The full InChI is InChI=1S/C37H49IN8O5/c1-7-27-26-19-28(39-20-29(26)46(41-27)31-13-9-11-17-48-31)33-25(4)40-44(6)36(33)50-24(3)21-43(5)22-30-34(38)35(47-8-2)42-45(30)23-37(15-16-37)51-32-14-10-12-18-49-32/h1,19-20,24,31-32H,8-18,21-23H2,2-6H3/t24-,31?,32?/m0/s1.

What are the key properties of (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine?

(2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine has a molecular weight of 812.75 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[5-ethoxy-4-iodo-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-3-yl]methyl]-2-[4-[3-ethynyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-methylpropan-1-amine is sourced from PubChem (CID 172572825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).