2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide

C19H16N6O2 — CID 136635245

IUPAC2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4nnc(C)o4)c23)c1
InChIInChI=1S/C19H16N6O2/c1-10(2)18(26)23-13-6-4-5-12(7-13)16-15-14(19-25-24-11(3)27-19)8-20-17(15)22-9-21-16/h4-9H,1H2,2-3H3,(H,23,26)(H,20,21,22)
InChIKeySHVBVMZISYTJRF-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.50
Rot. Bonds4

About 2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide

2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 136635245) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID136635245
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4nnc(C)o4)c23)c1
InChIInChI=1S/C19H16N6O2/c1-10(2)18(26)23-13-6-4-5-12(7-13)16-15-14(19-25-24-11(3)27-19)8-20-17(15)22-9-21-16/h4-9H,1H2,2-3H3,(H,23,26)(H,20,21,22)
InChIKeySHVBVMZISYTJRF-UHFFFAOYSA-N
XLogP3.50
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
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 2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 136635245) is 2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4nnc(C)o4)c23)c1.
What is the InChIKey of 2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is SHVBVMZISYTJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-10(2)18(26)23-13-6-4-5-12(7-13)16-15-14(19-25-24-11(3)27-19)8-20-17(15)22-9-21-16/h4-9H,1H2,2-3H3,(H,23,26)(H,20,21,22).
What are the key properties of 2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 360.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 136635245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).