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

C28H31N5O — CID 162648204

IUPACN,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(C(=O)N(C)C)c5)c4c3)cc2)CC1
InChIInChI=1S/C28H31N5O/c1-31(2)28(34)23-6-4-5-22(15-23)26-18-30-27-25(26)16-24(17-29-27)21-9-7-20(8-10-21)19-33-13-11-32(3)12-14-33/h4-10,15-18H,11-14,19H2,1-3H3,(H,29,30)
InChIKeyYSIFXYJSPWCAPJ-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.35
Rot. Bonds5

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

N,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 162648204) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is N,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID162648204
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC NameN,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(C(=O)N(C)C)c5)c4c3)cc2)CC1
InChIInChI=1S/C28H31N5O/c1-31(2)28(34)23-6-4-5-22(15-23)26-18-30-27-25(26)16-24(17-29-27)21-9-7-20(8-10-21)19-33-13-11-32(3)12-14-33/h4-10,15-18H,11-14,19H2,1-3H3,(H,29,30)
InChIKeyYSIFXYJSPWCAPJ-UHFFFAOYSA-N
XLogP4.35
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 162648204) is N,N-dimethyl-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,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(C(=O)N(C)C)c5)c4c3)cc2)CC1.
What is the InChIKey of N,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is YSIFXYJSPWCAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-31(2)28(34)23-6-4-5-22(15-23)26-18-30-27-25(26)16-24(17-29-27)21-9-7-20(8-10-21)19-33-13-11-32(3)12-14-33/h4-10,15-18H,11-14,19H2,1-3H3,(H,29,30).
What are the key properties of N,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 453.59 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 162648204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).