2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide

C54H58N18O — CID 145308166

About 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide

2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide (PubChem CID 145308166) has the molecular formula C54H58N18O and a molecular weight of 975.18 g/mol. Its IUPAC name is 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide
• PubChem CID: 145308166
• Molecular Formula: C54H58N18O
• Molecular Weight: 975.18 g/mol
• Exact Mass: 974.50
• IUPAC Name: 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide
• SMILES: CC(C)C(=O)Nc1cncc(-c2ccc3c(c2)c(-c2nc4c(CN(C)Cc5cncc(-c6ccc7[nH]nc(-c8nc9c(N%10CCN(C)CC%10)cncc9[nH]8)c7c6)c5)ncc(N5CCN(C)CC5)c4[nH]2)nn3C)c1
• InChI: InChI=1S/C54H58N18O/c1-32(2)54(73)59-38-20-37(25-56-26-38)35-8-10-44-40(22-35)48(66-70(44)6)53-62-50-43(58-29-46(51(50)63-53)72-17-13-68(4)14-18-72)31-69(5)30-33-19-36(24-55-23-33)34-7-9-41-39(21-34)47(65-64-41)52-60-42-27-57-28-45(49(42)61-52)71-15-11-67(3)12-16-71/h7-10,19-29,32H,11-18,30-31H2,1-6H3,(H,59,73)(H,60,61)(H,62,63)(H,64,65)
• InChIKey: NSGFSWWKHSCTHF-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 200.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.18
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide?

The IUPAC name of 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide (CID 145308166) is 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide?

The canonical SMILES for 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide is CC(C)C(=O)Nc1cncc(-c2ccc3c(c2)c(-c2nc4c(CN(C)Cc5cncc(-c6ccc7[nH]nc(-c8nc9c(N%10CCN(C)CC%10)cncc9[nH]8)c7c6)c5)ncc(N5CCN(C)CC5)c4[nH]2)nn3C)c1.

What is the InChIKey of 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide?

The InChIKey is NSGFSWWKHSCTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N18O/c1-32(2)54(73)59-38-20-37(25-56-26-38)35-8-10-44-40(22-35)48(66-70(44)6)53-62-50-43(58-29-46(51(50)63-53)72-17-13-68(4)14-18-72)31-69(5)30-33-19-36(24-55-23-33)34-7-9-41-39(21-34)47(65-64-41)52-60-42-27-57-28-45(49(42)61-52)71-15-11-67(3)12-16-71/h7-10,19-29,32H,11-18,30-31H2,1-6H3,(H,59,73)(H,60,61)(H,62,63)(H,64,65).

What are the key properties of 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide?

2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide has a molecular weight of 975.18 g/mol, XLogP of 7.18, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[5-[1-methyl-3-[4-[[methyl-[[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]amino]methyl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]indazol-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 145308166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).