(E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide

C45H57N13O7 — CID 170137887

IUPAC(E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide
SMILES[H]/N=C(\c1cnc2[nH]ccc2c1)c1c(N)ncnc1NCc1ccc2c(c1)CCN(C(=O)CCOCCOCCOCCOCCNC(=O)C(/C=N/CC/N=C/C(=C\N=C)CO)=C/N=C)C2
InChIInChI=1S/C45H57N13O7/c1-48-23-33(30-59)24-50-9-10-51-27-38(26-49-2)45(61)53-11-14-63-16-18-65-20-19-64-17-15-62-13-7-39(60)58-12-6-34-21-32(3-4-36(34)29-58)25-54-44-40(42(47)56-31-57-44)41(46)37-22-35-5-8-52-43(35)55-28-37/h3-5,8,21-24,26-28,31,46,59H,1-2,6-7,9-20,25,29-30H2,(H,52,55)(H,53,61)(H3,47,54,56,57)/b33-23+,38-26+,46-41+,50-24+,51-27+
InChIKeyQVOSNSJPKZAGFB-NLSVVLIMSA-N
MW892.03 g/mol
LogP2.72
Rot. Bonds29

About (E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide

(E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide (PubChem CID 170137887) has the molecular formula C45H57N13O7 and a molecular weight of 892.03 g/mol. Its IUPAC name is (E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide
PubChem CID170137887
Molecular FormulaC45H57N13O7
Molecular Weight892.03 g/mol
Exact Mass891.45
IUPAC Name(E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide
SMILES[H]/N=C(\c1cnc2[nH]ccc2c1)c1c(N)ncnc1NCc1ccc2c(c1)CCN(C(=O)CCOCCOCCOCCOCCNC(=O)C(/C=N/CC/N=C/C(=C\N=C)CO)=C/N=C)C2
InChIInChI=1S/C45H57N13O7/c1-48-23-33(30-59)24-50-9-10-51-27-38(26-49-2)45(61)53-11-14-63-16-18-65-20-19-64-17-15-62-13-7-39(60)58-12-6-34-21-32(3-4-36(34)29-58)25-54-44-40(42(47)56-31-57-44)41(46)37-22-35-5-8-52-43(35)55-28-37/h3-5,8,21-24,26-28,31,46,59H,1-2,6-7,9-20,25,29-30H2,(H,52,55)(H,53,61)(H3,47,54,56,57)/b33-23+,38-26+,46-41+,50-24+,51-27+
InChIKeyQVOSNSJPKZAGFB-NLSVVLIMSA-N
XLogP2.72
TPSA272.36 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.03
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide?
The IUPAC name of (E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide (CID 170137887) is (E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide is [H]/N=C(\c1cnc2[nH]ccc2c1)c1c(N)ncnc1NCc1ccc2c(c1)CCN(C(=O)CCOCCOCCOCCOCCNC(=O)C(/C=N/CC/N=C/C(=C\N=C)CO)=C/N=C)C2.
What is the InChIKey of (E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide?
The InChIKey is QVOSNSJPKZAGFB-NLSVVLIMSA-N. The full InChI is InChI=1S/C45H57N13O7/c1-48-23-33(30-59)24-50-9-10-51-27-38(26-49-2)45(61)53-11-14-63-16-18-65-20-19-64-17-15-62-13-7-39(60)58-12-6-34-21-32(3-4-36(34)29-58)25-54-44-40(42(47)56-31-57-44)41(46)37-22-35-5-8-52-43(35)55-28-37/h3-5,8,21-24,26-28,31,46,59H,1-2,6-7,9-20,25,29-30H2,(H,52,55)(H,53,61)(H3,47,54,56,57)/b33-23+,38-26+,46-41+,50-24+,51-27+.
What are the key properties of (E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide?
(E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide has a molecular weight of 892.03 g/mol, XLogP of 2.72, 29 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-[2-[2-[3-[6-[[[6-amino-5-(1H-pyrrolo[2,3-b]pyridine-5-carboximidoyl)pyrimidin-4-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[[(E)-2-(hydroxymethyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enamide is sourced from PubChem (CID 170137887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).