N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide

C17H16BrN5O — CID 155308889

IUPACN-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(Br)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C17H16BrN5O/c1-9(2)17(24)22-11-6-4-10(5-7-11)14-13(18)12-15(19)20-8-21-16(12)23(14)3/h4-8H,1H2,2-3H3,(H,22,24)(H2,19,20,21)
InChIKeyPRQDMSPHFFQQGT-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.49
Rot. Bonds3

About N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide

N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide (PubChem CID 155308889) has the molecular formula C17H16BrN5O and a molecular weight of 386.25 g/mol. Its IUPAC name is N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide
PubChem CID155308889
Molecular FormulaC17H16BrN5O
Molecular Weight386.25 g/mol
Exact Mass385.05
IUPAC NameN-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(Br)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C17H16BrN5O/c1-9(2)17(24)22-11-6-4-10(5-7-11)14-13(18)12-15(19)20-8-21-16(12)23(14)3/h4-8H,1H2,2-3H3,(H,22,24)(H2,19,20,21)
InChIKeyPRQDMSPHFFQQGT-UHFFFAOYSA-N
XLogP3.49
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-amino-5-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155308926
N-[4-[4-amino-5-(3,4-diethoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309509
N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310663
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide
CID 155308956
5-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indole-2-carboxylic acid
CID 155309148
N-[4-[4-amino-5-[(4S)-4-formylcyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155722796
N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309212
N-[4-[4-amino-5-[4-[(2-hydroxycyclopentyl)sulfamoyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309319
N-[4-[4-amino-5-[4-(cyclopentylmethylsulfonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309969
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 155309563
N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309461
N-[4-[4-amino-7-methyl-5-[6-[(1-oxothiolan-1-ylidene)amino]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 176888451

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide (CID 155308889) is N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(Br)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide?
The InChIKey is PRQDMSPHFFQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O/c1-9(2)17(24)22-11-6-4-10(5-7-11)14-13(18)12-15(19)20-8-21-16(12)23(14)3/h4-8H,1H2,2-3H3,(H,22,24)(H2,19,20,21).
What are the key properties of N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide?
N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide has a molecular weight of 386.25 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155308889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).