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'}

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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).