2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one

C32H35N7O2 — CID 137280427

IUPAC2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one
SMILESCCn1nccc1-c1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)N4CCN(Cc5ccccc5)CC4)cc3)c12
InChIInChI=1S/C32H35N7O2/c1-2-39-28(12-15-36-39)26-21-35-31-30(26)29(13-14-34-31)41-25-10-8-23(9-11-25)20-27(33)32(40)38-18-16-37(17-19-38)22-24-6-4-3-5-7-24/h3-15,21,27H,2,16-20,22,33H2,1H3,(H,34,35)
InChIKeyNHKSWZGYSVOGJO-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.45
Rot. Bonds9

About 2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one

2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one (PubChem CID 137280427) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one
PubChem CID137280427
Molecular FormulaC32H35N7O2
Molecular Weight549.68 g/mol
Exact Mass549.29
IUPAC Name2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one
SMILESCCn1nccc1-c1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)N4CCN(Cc5ccccc5)CC4)cc3)c12
InChIInChI=1S/C32H35N7O2/c1-2-39-28(12-15-36-39)26-21-35-31-30(26)29(13-14-34-31)41-25-10-8-23(9-11-25)20-27(33)32(40)38-18-16-37(17-19-38)22-24-6-4-3-5-7-24/h3-15,21,27H,2,16-20,22,33H2,1H3,(H,34,35)
InChIKeyNHKSWZGYSVOGJO-UHFFFAOYSA-N
XLogP4.45
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one
CID 135260897
2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 138461442
2-amino-1-(4-methylpiperazin-1-yl)-3-[3-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 142606701
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-1-one
CID 135261089
3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide
CID 135260768
(2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 135260950
3-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine
CID 149452902
2-amino-3-phenyl-1-[4-[(5-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119882152
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride
CID 119826656
(2R)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 78984555
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one?
The IUPAC name of 2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one (CID 137280427) is 2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one.
What is the SMILES notation for 2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one?
The canonical SMILES for 2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one is CCn1nccc1-c1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)N4CCN(Cc5ccccc5)CC4)cc3)c12.
What is the InChIKey of 2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one?
The InChIKey is NHKSWZGYSVOGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-2-39-28(12-15-36-39)26-21-35-31-30(26)29(13-14-34-31)41-25-10-8-23(9-11-25)20-27(33)32(40)38-18-16-37(17-19-38)22-24-6-4-3-5-7-24/h3-15,21,27H,2,16-20,22,33H2,1H3,(H,34,35).
What are the key properties of 2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one?
2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one has a molecular weight of 549.68 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one is sourced from PubChem (CID 137280427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).