N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide

C56H61N13O3 — CID 156833749

IUPACN-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(-c2c(-c3cnn(C)c3)n(-c3ccc(-c4c(-c5cnn(CCN(C)C)c5)[nH]c5ncc(-c6cnn(C)c6C)c(C)c45)cc3N(C)C(=O)C=C)c3ncc(COC(C)C)cc23)ccc1C
InChIInChI=1S/C56H61N13O3/c1-14-48(70)65(11)46-23-38(17-16-34(46)5)51-42-22-37(32-72-33(3)4)25-58-56(42)69(54(51)41-27-59-64(10)30-41)45-19-18-39(24-47(45)66(12)49(71)15-2)52-50-35(6)43(44-29-60-67(13)36(44)7)28-57-55(50)62-53(52)40-26-61-68(31-40)21-20-63(8)9/h14-19,22-31,33H,1-2,20-21,32H2,3-13H3,(H,57,62)
InChIKeyRUKTUKOHCSJGIC-UHFFFAOYSA-N
MW964.19 g/mol
LogP9.61
Rot. Bonds16

About N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide

N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide (PubChem CID 156833749) has the molecular formula C56H61N13O3 and a molecular weight of 964.19 g/mol. Its IUPAC name is N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide
PubChem CID156833749
Molecular FormulaC56H61N13O3
Molecular Weight964.19 g/mol
Exact Mass963.50
IUPAC NameN-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(-c2c(-c3cnn(C)c3)n(-c3ccc(-c4c(-c5cnn(CCN(C)C)c5)[nH]c5ncc(-c6cnn(C)c6C)c(C)c45)cc3N(C)C(=O)C=C)c3ncc(COC(C)C)cc23)ccc1C
InChIInChI=1S/C56H61N13O3/c1-14-48(70)65(11)46-23-38(17-16-34(46)5)51-42-22-37(32-72-33(3)4)25-58-56(42)69(54(51)41-27-59-64(10)30-41)45-19-18-39(24-47(45)66(12)49(71)15-2)52-50-35(6)43(44-29-60-67(13)36(44)7)28-57-55(50)62-53(52)40-26-61-68(31-40)21-20-63(8)9/h14-19,22-31,33H,1-2,20-21,32H2,3-13H3,(H,57,62)
InChIKeyRUKTUKOHCSJGIC-UHFFFAOYSA-N
XLogP9.61
TPSA153.05 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.19
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide with MolForge

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Related Compounds

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1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 170760457
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[4-[2-(11-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 170760484
(11S,14S,18R)-13-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-25-fluoro-18-methoxy-16,21-dimethyl-5-oxa-10,13,16,20,22,29-hexazahexacyclo[18.6.1.12,9.111,14.03,7.023,27]nonacosa-1(27),2,7,9(29),21,23,25-heptaen-15-one
CID 172399459
bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone
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benzyl N-[[4-[4-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 91473565
N-[5-[4-[4-[[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]carbamoyl]oxan-2-yl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-methylpiperidine-4-carboxamide
CID 155010094
N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759486
N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-[(1-methylpyrazol-4-yl)oxymethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759553
N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
CID 156759606
N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759672
N-[5-[5-(1-ethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759687

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide (CID 156833749) is N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cc(-c2c(-c3cnn(C)c3)n(-c3ccc(-c4c(-c5cnn(CCN(C)C)c5)[nH]c5ncc(-c6cnn(C)c6C)c(C)c45)cc3N(C)C(=O)C=C)c3ncc(COC(C)C)cc23)ccc1C.
What is the InChIKey of N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide?
The InChIKey is RUKTUKOHCSJGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61N13O3/c1-14-48(70)65(11)46-23-38(17-16-34(46)5)51-42-22-37(32-72-33(3)4)25-58-56(42)69(54(51)41-27-59-64(10)30-41)45-19-18-39(24-47(45)66(12)49(71)15-2)52-50-35(6)43(44-29-60-67(13)36(44)7)28-57-55(50)62-53(52)40-26-61-68(31-40)21-20-63(8)9/h14-19,22-31,33H,1-2,20-21,32H2,3-13H3,(H,57,62).
What are the key properties of N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide?
N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide has a molecular weight of 964.19 g/mol, XLogP of 9.61, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[methyl(prop-2-enoyl)amino]phenyl]-2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 156833749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).