1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine

C27H29N5 — CID 144859783

IUPAC1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine
SMILESC=C(N)c1ccc(Cn2ccc3c(N4CCN(Cc5ccccc5)CC4)ccnc32)cc1
InChIInChI=1S/C27H29N5/c1-21(28)24-9-7-23(8-10-24)20-32-14-12-25-26(11-13-29-27(25)32)31-17-15-30(16-18-31)19-22-5-3-2-4-6-22/h2-14H,1,15-20,28H2
InChIKeySHSWFTIDPDPRAE-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.34
Rot. Bonds6

About 1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine

1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine (PubChem CID 144859783) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine.

Molecular Properties

Compound Name1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine
PubChem CID144859783
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine
SMILESC=C(N)c1ccc(Cn2ccc3c(N4CCN(Cc5ccccc5)CC4)ccnc32)cc1
InChIInChI=1S/C27H29N5/c1-21(28)24-9-7-23(8-10-24)20-32-14-12-25-26(11-13-29-27(25)32)31-17-15-30(16-18-31)19-22-5-3-2-4-6-22/h2-14H,1,15-20,28H2
InChIKeySHSWFTIDPDPRAE-UHFFFAOYSA-N
XLogP4.34
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 122584735
N-hydroxy-4-[[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148330
2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 135349861
4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
CID 144859540
4-[[4-[2-(2-hydroxy-2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148326
4-(4-benzylpiperazin-1-yl)-7-chloroquinoline
CID 9114059
4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid
CID 118140132
1-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1,4-azaborinane-4-carbonitrile
CID 144859729
4-(4-benzylpiperazin-1-yl)-6-chloroquinoline
CID 43840532
4-(4-benzylpiperazin-1-yl)-7,8-dimethylquinoline
CID 43840526
methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 123638775
methyl 4-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584836

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine?
The IUPAC name of 1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine (CID 144859783) is 1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine.
What is the SMILES notation for 1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine?
The canonical SMILES for 1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine is C=C(N)c1ccc(Cn2ccc3c(N4CCN(Cc5ccccc5)CC4)ccnc32)cc1.
What is the InChIKey of 1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine?
The InChIKey is SHSWFTIDPDPRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5/c1-21(28)24-9-7-23(8-10-24)20-32-14-12-25-26(11-13-29-27(25)32)31-17-15-30(16-18-31)19-22-5-3-2-4-6-22/h2-14H,1,15-20,28H2.
What are the key properties of 1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine?
1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine has a molecular weight of 423.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine is sourced from PubChem (CID 144859783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).