3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

C29H32N8O — CID 136509549

IUPAC3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C29H32N8O/c1-18(2)13-26(38)31-21-14-20(16-30-17-21)19-7-8-23-22(15-19)27(35-34-23)29-32-24-5-4-6-25(28(24)33-29)37-11-9-36(3)10-12-37/h4-8,14-18H,9-13H2,1-3H3,(H,31,38)(H,32,33)(H,34,35)
InChIKeyOSRSPGCQYFZYGQ-UHFFFAOYSA-N
MW508.63 g/mol
LogP4.90
Rot. Bonds6

About 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 136509549) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
PubChem CID136509549
Molecular FormulaC29H32N8O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C29H32N8O/c1-18(2)13-26(38)31-21-14-20(16-30-17-21)19-7-8-23-22(15-19)27(35-34-23)29-32-24-5-4-6-25(28(24)33-29)37-11-9-36(3)10-12-37/h4-8,14-18H,9-13H2,1-3H3,(H,31,38)(H,32,33)(H,34,35)
InChIKeyOSRSPGCQYFZYGQ-UHFFFAOYSA-N
XLogP4.90
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 136509549) is 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The InChIKey is OSRSPGCQYFZYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c1-18(2)13-26(38)31-21-14-20(16-30-17-21)19-7-8-23-22(15-19)27(35-34-23)29-32-24-5-4-6-25(28(24)33-29)37-11-9-36(3)10-12-37/h4-8,14-18H,9-13H2,1-3H3,(H,31,38)(H,32,33)(H,34,35).
What are the key properties of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 508.63 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 136509549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).