N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C26H23N7O — CID 155309717

IUPACN-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(-c4ncc[nH]4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C26H23N7O/c1-15(2)26(34)32-19-10-8-17(9-11-19)22-20(21-23(27)30-14-31-25(21)33(22)3)16-4-6-18(7-5-16)24-28-12-13-29-24/h4-14H,1H2,2-3H3,(H,28,29)(H,32,34)(H2,27,30,31)
InChIKeyFUZFWCJUFQOSEF-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.79
Rot. Bonds5

About N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309717) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
PubChem CID155309717
Molecular FormulaC26H23N7O
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC NameN-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(-c4ncc[nH]4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C26H23N7O/c1-15(2)26(34)32-19-10-8-17(9-11-19)22-20(21-23(27)30-14-31-25(21)33(22)3)16-4-6-18(7-5-16)24-28-12-13-29-24/h4-14H,1H2,2-3H3,(H,28,29)(H,32,34)(H2,27,30,31)
InChIKeyFUZFWCJUFQOSEF-UHFFFAOYSA-N
XLogP4.79
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309717) is N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(-c4ncc[nH]4)cc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is FUZFWCJUFQOSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O/c1-15(2)26(34)32-19-10-8-17(9-11-19)22-20(21-23(27)30-14-31-25(21)33(22)3)16-4-6-18(7-5-16)24-28-12-13-29-24/h4-14H,1H2,2-3H3,(H,28,29)(H,32,34)(H2,27,30,31).
What are the key properties of N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 449.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).