2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide

C28H30N8O — CID 137111940

About 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide

2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide (PubChem CID 137111940) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
• PubChem CID: 137111940
• Molecular Formula: C28H30N8O
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.25
• IUPAC Name: 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
• SMILES: CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H30N8O/c1-17(2)28(37)31-20-12-19(15-29-16-20)18-4-5-23-21(13-18)26(34-33-23)24-14-22-25(6-7-30-27(22)32-24)36-10-8-35(3)9-11-36/h4-7,12-17H,8-11H2,1-3H3,(H,30,32)(H,31,37)(H,33,34)
• InChIKey: HCSKQISNLCAJKJ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 105.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide (CID 137111940) is 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide.

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

The canonical SMILES for 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide is CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)ccnc5[nH]4)c3c2)c1.

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

The InChIKey is HCSKQISNLCAJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-17(2)28(37)31-20-12-19(15-29-16-20)18-4-5-23-21(13-18)26(34-33-23)24-14-22-25(6-7-30-27(22)32-24)36-10-8-35(3)9-11-36/h4-7,12-17H,8-11H2,1-3H3,(H,30,32)(H,31,37)(H,33,34).

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

2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide has a molecular weight of 494.60 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 137111940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).