3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide

C44H51FN8O4 — CID 67006778

About 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide (PubChem CID 67006778) has the molecular formula C44H51FN8O4 and a molecular weight of 774.94 g/mol. Its IUPAC name is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
• PubChem CID: 67006778
• Molecular Formula: C44H51FN8O4
• Molecular Weight: 774.94 g/mol
• Exact Mass: 774.40
• IUPAC Name: 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN[C@@H]4CCCCNC4=O)c3)c2)c1
• InChI: InChI=1S/C44H51FN8O4/c1-3-38-35(40(51-33-16-19-57-20-17-33)36-27-50-53(4-2)41(36)52-38)26-49-43(55)32-12-8-11-31(23-32)42(54)48-25-29-14-15-37(45)34(22-29)30-10-7-9-28(21-30)24-47-39-13-5-6-18-46-44(39)56/h7-12,14-15,21-23,27,33,39,47H,3-6,13,16-20,24-26H2,1-2H3,(H,46,56)(H,48,54)(H,49,55)(H,51,52)/t39-/m1/s1
• InChIKey: MXZDBKYNRWMNTM-LDLOPFEMSA-N
• XLogP: 6.03
• TPSA: 151.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.94
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide (CID 67006778) is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN[C@@H]4CCCCNC4=O)c3)c2)c1.

What is the InChIKey of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

The InChIKey is MXZDBKYNRWMNTM-LDLOPFEMSA-N. The full InChI is InChI=1S/C44H51FN8O4/c1-3-38-35(40(51-33-16-19-57-20-17-33)36-27-50-53(4-2)41(36)52-38)26-49-43(55)32-12-8-11-31(23-32)42(54)48-25-29-14-15-37(45)34(22-29)30-10-7-9-28(21-30)24-47-39-13-5-6-18-46-44(39)56/h7-12,14-15,21-23,27,33,39,47H,3-6,13,16-20,24-26H2,1-2H3,(H,46,56)(H,48,54)(H,49,55)(H,51,52)/t39-/m1/s1.

What are the key properties of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 774.94 g/mol, XLogP of 6.03, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 67006778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).