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

C27H29N5O — CID 70648388

IUPACN-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCNC(=O)c1cccc(-c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)c1
InChIInChI=1S/C27H29N5O/c1-28-27(33)22-5-3-4-21(14-22)25-17-30-26-24(25)15-23(16-29-26)20-8-6-19(7-9-20)18-32-12-10-31(2)11-13-32/h3-9,14-17H,10-13,18H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyGWNJBQVWROOEDN-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.00
Rot. Bonds5

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

N-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 70648388) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is N-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID70648388
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC NameN-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCNC(=O)c1cccc(-c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)c1
InChIInChI=1S/C27H29N5O/c1-28-27(33)22-5-3-4-21(14-22)25-17-30-26-24(25)15-23(16-29-26)20-8-6-19(7-9-20)18-32-12-10-31(2)11-13-32/h3-9,14-17H,10-13,18H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyGWNJBQVWROOEDN-UHFFFAOYSA-N
XLogP4.00
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 70648388) is N-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is CNC(=O)c1cccc(-c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)c1.
What is the InChIKey of N-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is GWNJBQVWROOEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-28-27(33)22-5-3-4-21(14-22)25-17-30-26-24(25)15-23(16-29-26)20-8-6-19(7-9-20)18-32-12-10-31(2)11-13-32/h3-9,14-17H,10-13,18H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of N-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 70648388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).