N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide

C44H52N10O4 — CID 25065398

About N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide

N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide (PubChem CID 25065398) has the molecular formula C44H52N10O4 and a molecular weight of 784.97 g/mol. Its IUPAC name is N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide
• PubChem CID: 25065398
• Molecular Formula: C44H52N10O4
• Molecular Weight: 784.97 g/mol
• Exact Mass: 784.42
• IUPAC Name: N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide
• SMILES: CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3cccc(-c4cccc(C(=O)NCc5c(C)nc6c(cnn6CC)c5NC5CCOCC5)c4)c3)c(C)nc21
• InChI: InChI=1S/C44H52N10O4/c1-5-53-41-37(25-47-53)39(51-33-13-17-57-18-14-33)35(27(3)49-41)23-45-43(55)31-11-7-9-29(21-31)30-10-8-12-32(22-30)44(56)46-24-36-28(4)50-42-38(26-48-54(42)6-2)40(36)52-34-15-19-58-20-16-34/h7-12,21-22,25-26,33-34H,5-6,13-20,23-24H2,1-4H3,(H,45,55)(H,46,56)(H,49,51)(H,50,52)
• InChIKey: AVSLSLVDVCMYHN-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 162.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.97
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide?

The IUPAC name of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide (CID 25065398) is N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide.

What is the SMILES notation for N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide?

The canonical SMILES for N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide is CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3cccc(-c4cccc(C(=O)NCc5c(C)nc6c(cnn6CC)c5NC5CCOCC5)c4)c3)c(C)nc21.

What is the InChIKey of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide?

The InChIKey is AVSLSLVDVCMYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N10O4/c1-5-53-41-37(25-47-53)39(51-33-13-17-57-18-14-33)35(27(3)49-41)23-45-43(55)31-11-7-9-29(21-31)30-10-8-12-32(22-30)44(56)46-24-36-28(4)50-42-38(26-48-54(42)6-2)40(36)52-34-15-19-58-20-16-34/h7-12,21-22,25-26,33-34H,5-6,13-20,23-24H2,1-4H3,(H,45,55)(H,46,56)(H,49,51)(H,50,52).

What are the key properties of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide?

N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 784.97 g/mol, XLogP of 6.54, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 25065398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).