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

C27H29N5O — CID 146274386

IUPACN,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc2)CC1
InChIInChI=1S/C27H29N5O/c1-30(2)27(33)21-6-4-20(5-7-21)25-18-29-26-24(25)16-22(17-28-26)19-8-10-23(11-9-19)32-14-12-31(3)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,28,29)
InChIKeyQBOAFOOPKWBMFX-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.35
Rot. Bonds4

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

N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 146274386) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID146274386
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC NameN,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc2)CC1
InChIInChI=1S/C27H29N5O/c1-30(2)27(33)21-6-4-20(5-7-21)25-18-29-26-24(25)16-22(17-28-26)19-8-10-23(11-9-19)32-14-12-31(3)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,28,29)
InChIKeyQBOAFOOPKWBMFX-UHFFFAOYSA-N
XLogP4.35
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485
N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide
CID 155777489
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
CID 146274420
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274734
4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274808
4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274645
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
CID 146274727
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 146274528
4-[5-(2,7-dimethyl-1,3-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 151750137
3-iodo-5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 138754280

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 146274386) is N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc2)CC1.
What is the InChIKey of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is QBOAFOOPKWBMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-30(2)27(33)21-6-4-20(5-7-21)25-18-29-26-24(25)16-22(17-28-26)19-8-10-23(11-9-19)32-14-12-31(3)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,28,29).
What are the key properties of N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 146274386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).