N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline

C17H18N4O — CID 71458742

IUPACN-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
SMILESC=C(C)Cn1ccc2c(Oc3ccc(NC)cc3)ncnc21
InChIInChI=1S/C17H18N4O/c1-12(2)10-21-9-8-15-16(21)19-11-20-17(15)22-14-6-4-13(18-3)5-7-14/h4-9,11,18H,1,10H2,2-3H3
InChIKeyVAFSSLYZJHPCRD-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.84
Rot. Bonds5

About N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline

N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline (PubChem CID 71458742) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound NameN-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
PubChem CID71458742
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC NameN-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
SMILESC=C(C)Cn1ccc2c(Oc3ccc(NC)cc3)ncnc21
InChIInChI=1S/C17H18N4O/c1-12(2)10-21-9-8-15-16(21)19-11-20-17(15)22-14-6-4-13(18-3)5-7-14/h4-9,11,18H,1,10H2,2-3H3
InChIKeyVAFSSLYZJHPCRD-UHFFFAOYSA-N
XLogP3.84
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The IUPAC name of N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline (CID 71458742) is N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The canonical SMILES for N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline is C=C(C)Cn1ccc2c(Oc3ccc(NC)cc3)ncnc21.
What is the InChIKey of N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The InChIKey is VAFSSLYZJHPCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-12(2)10-21-9-8-15-16(21)19-11-20-17(15)22-14-6-4-13(18-3)5-7-14/h4-9,11,18H,1,10H2,2-3H3.
What are the key properties of N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline has a molecular weight of 294.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 71458742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).