1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol

C40H36F2N12O2 — CID 123383264

About 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol

1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol (PubChem CID 123383264) has the molecular formula C40H36F2N12O2 and a molecular weight of 754.81 g/mol. Its IUPAC name is 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol
• PubChem CID: 123383264
• Molecular Formula: C40H36F2N12O2
• Molecular Weight: 754.81 g/mol
• Exact Mass: 754.31
• IUPAC Name: 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol
• SMILES: Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(CC(O)Cc5cc(F)c(-c6cc(Nc7ccnc8cn(CC(C)O)nc78)ccn6)nc5C)c34)ccn2)n1
• InChI: InChI=1S/C40H36F2N12O2/c1-22-4-5-29(41)37(48-22)33-17-27(7-11-43-33)51-32-9-13-45-35-18-47-54(40(32)35)20-28(56)14-25-15-30(42)38(49-24(25)3)34-16-26(6-10-44-34)50-31-8-12-46-36-21-53(19-23(2)55)52-39(31)36/h4-13,15-18,21,23,28,55-56H,14,19-20H2,1-3H3,(H,44,50)(H,43,45,51)
• InChIKey: ZCUHQHIFHUZBTB-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 177.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.81
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol?

The IUPAC name of 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol (CID 123383264) is 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol.

What is the SMILES notation for 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol?

The canonical SMILES for 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol is Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(CC(O)Cc5cc(F)c(-c6cc(Nc7ccnc8cn(CC(C)O)nc78)ccn6)nc5C)c34)ccn2)n1.

What is the InChIKey of 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol?

The InChIKey is ZCUHQHIFHUZBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2N12O2/c1-22-4-5-29(41)37(48-22)33-17-27(7-11-43-33)51-32-9-13-45-35-18-47-54(40(32)35)20-28(56)14-25-15-30(42)38(49-24(25)3)34-16-26(6-10-44-34)50-31-8-12-46-36-21-53(19-23(2)55)52-39(31)36/h4-13,15-18,21,23,28,55-56H,14,19-20H2,1-3H3,(H,44,50)(H,43,45,51).

What are the key properties of 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol?

1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol has a molecular weight of 754.81 g/mol, XLogP of 6.46, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-6-[4-[[2-(2-hydroxypropyl)pyrazolo[4,3-b]pyridin-7-yl]amino]-2-pyridinyl]-2-methyl-3-pyridinyl]-3-[7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 123383264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).