N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide

C15H18N4O2 — CID 118236999

IUPACN-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide
SMILESCNC(=O)C#CCc1c[nH]c2ncnc(OC(C)(C)C)c12
InChIInChI=1S/C15H18N4O2/c1-15(2,3)21-14-12-10(6-5-7-11(20)16-4)8-17-13(12)18-9-19-14/h8-9H,6H2,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyVGPPLHXRJIOXFK-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.43
Rot. Bonds2

About N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide

N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide (PubChem CID 118236999) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide.

Molecular Properties

Compound NameN-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide
PubChem CID118236999
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC NameN-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide
SMILESCNC(=O)C#CCc1c[nH]c2ncnc(OC(C)(C)C)c12
InChIInChI=1S/C15H18N4O2/c1-15(2,3)21-14-12-10(6-5-7-11(20)16-4)8-17-13(12)18-9-19-14/h8-9H,6H2,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyVGPPLHXRJIOXFK-UHFFFAOYSA-N
XLogP1.43
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide?
The IUPAC name of N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide (CID 118236999) is N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide.
What is the SMILES notation for N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide?
The canonical SMILES for N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide is CNC(=O)C#CCc1c[nH]c2ncnc(OC(C)(C)C)c12.
What is the InChIKey of N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide?
The InChIKey is VGPPLHXRJIOXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-15(2,3)21-14-12-10(6-5-7-11(20)16-4)8-17-13(12)18-9-19-14/h8-9H,6H2,1-4H3,(H,16,20)(H,17,18,19).
What are the key properties of N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide?
N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide has a molecular weight of 286.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-ynamide is sourced from PubChem (CID 118236999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).