N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C35H37N5O2 — CID 146274634

About N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 146274634) has the molecular formula C35H37N5O2 and a molecular weight of 559.71 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
• PubChem CID: 146274634
• Molecular Formula: C35H37N5O2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.29
• IUPAC Name: N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3c2)cc(OCc2ccccc2)c1N1CCN(C)CC1
• InChI: InChI=1S/C35H37N5O2/c1-24-18-28(20-32(42-23-25-8-6-5-7-9-25)33(24)40-16-14-39(4)15-17-40)29-19-30-31(22-37-34(30)36-21-29)26-10-12-27(13-11-26)35(41)38(2)3/h5-13,18-22H,14-17,23H2,1-4H3,(H,36,37)
• InChIKey: ZXLACLHLEJRCJN-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 64.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 146274634) is N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

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

The canonical SMILES for N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C)cc4)c3c2)cc(OCc2ccccc2)c1N1CCN(C)CC1.

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

The InChIKey is ZXLACLHLEJRCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O2/c1-24-18-28(20-32(42-23-25-8-6-5-7-9-25)33(24)40-16-14-39(4)15-17-40)29-19-30-31(22-37-34(30)36-21-29)26-10-12-27(13-11-26)35(41)38(2)3/h5-13,18-22H,14-17,23H2,1-4H3,(H,36,37).

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

N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 559.71 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 146274634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).