N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

C58H44N18O — CID 145035647

About N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 145035647) has the molecular formula C58H44N18O and a molecular weight of 1009.12 g/mol. Its IUPAC name is N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 145035647
• Molecular Formula: C58H44N18O
• Molecular Weight: 1009.12 g/mol
• Exact Mass: 1008.39
• IUPAC Name: N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: Cn1nc(-c2nc3c(-c4ccncc4)ccnc3[nH]2)c2cc(-c3cncc(NC(=O)c4ccccc4)c3)nc(-c3cc(C4=CC=CNc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)nc54)ccn3)c21
• InChI: InChI=1S/C58H44N18O/c1-75-53-43(51(74-75)57-69-49-41(14-19-64-55(49)71-57)34-11-16-59-17-12-34)26-45(38-23-39(30-61-29-38)66-58(77)35-8-3-2-4-9-35)67-52(53)46-24-36(13-18-62-46)40-10-7-15-63-54-48(40)68-56(70-54)50-42-25-44(65-31-47(42)72-73-50)37-22-33(27-60-28-37)32-76-20-5-6-21-76/h2-4,7-19,22-31,63H,5-6,20-21,32H2,1H3,(H,66,77)(H,68,70)(H,72,73)(H,64,69,71)
• InChIKey: SPKKMDLYRGDCKP-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 238.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.12
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 145035647) is N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is Cn1nc(-c2nc3c(-c4ccncc4)ccnc3[nH]2)c2cc(-c3cncc(NC(=O)c4ccccc4)c3)nc(-c3cc(C4=CC=CNc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)nc54)ccn3)c21.

What is the InChIKey of N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

The InChIKey is SPKKMDLYRGDCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N18O/c1-75-53-43(51(74-75)57-69-49-41(14-19-64-55(49)71-57)34-11-16-59-17-12-34)26-45(38-23-39(30-61-29-38)66-58(77)35-8-3-2-4-9-35)67-52(53)46-24-36(13-18-62-46)40-10-7-15-63-54-48(40)68-56(70-54)50-42-25-44(65-31-47(42)72-73-50)37-22-33(27-60-28-37)32-76-20-5-6-21-76/h2-4,7-19,22-31,63H,5-6,20-21,32H2,1H3,(H,66,77)(H,68,70)(H,72,73)(H,64,69,71).

What are the key properties of N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1009.12 g/mol, XLogP of 10.03, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-methyl-3-(7-pyridin-4-yl-3H-imidazo[4,5-b]pyridin-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]-2-pyridinyl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145035647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).