N-[5-[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-methylphenyl]-N-methylprop-2-enamide

C31H36N8O — CID 156833757

IUPACN-[5-[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-methylphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(-c2c(-c3cnn(CCN(C)C)c3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)ccc1C
InChIInChI=1S/C31H36N8O/c1-9-27(40)37(7)26-14-22(11-10-19(26)2)29-28-20(3)24(25-17-33-38(8)21(25)4)16-32-31(28)35-30(29)23-15-34-39(18-23)13-12-36(5)6/h9-11,14-18H,1,12-13H2,2-8H3,(H,32,35)
InChIKeyUZKBXEHIFDMNHY-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.13
Rot. Bonds8

About N-[5-[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-methylphenyl]-N-methylprop-2-enamide

N-[5-[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-methylphenyl]-N-methylprop-2-enamide (PubChem CID 156833757) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[5-[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-methylphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[5-[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-methylphenyl]-N-methylprop-2-enamide
PubChem CID156833757
Molecular FormulaC31H36N8O
Molecular Weight536.68 g/mol
Exact Mass536.30
IUPAC NameN-[5-[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-methylphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(-c2c(-c3cnn(CCN(C)C)c3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)ccc1C
InChIInChI=1S/C31H36N8O/c1-9-27(40)37(7)26-14-22(11-10-19(26)2)29-28-20(3)24(25-17-33-38(8)21(25)4)16-32-31(28)35-30(29)23-15-34-39(18-23)13-12-36(5)6/h9-11,14-18H,1,12-13H2,2-8H3,(H,32,35)
InChIKeyUZKBXEHIFDMNHY-UHFFFAOYSA-N
XLogP5.13
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[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-methylphenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[5-[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-methylphenyl]-N-methylprop-2-enamide (CID 156833757) is N-[5-[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-methylphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[5-[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-methylphenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[5-[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-methylphenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cc(-c2c(-c3cnn(CCN(C)C)c3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)ccc1C.
What is the InChIKey of N-[5-[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-methylphenyl]-N-methylprop-2-enamide?
The InChIKey is UZKBXEHIFDMNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O/c1-9-27(40)37(7)26-14-22(11-10-19(26)2)29-28-20(3)24(25-17-33-38(8)21(25)4)16-32-31(28)35-30(29)23-15-34-39(18-23)13-12-36(5)6/h9-11,14-18H,1,12-13H2,2-8H3,(H,32,35).
What are the key properties of N-[5-[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-methylphenyl]-N-methylprop-2-enamide?
N-[5-[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-methylphenyl]-N-methylprop-2-enamide has a molecular weight of 536.68 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[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-methylphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 156833757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).