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

C18H18N4O2 — CID 118236693

IUPAC2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1c[nH]c2ncnc(OCCc3ccccc3)c12
InChIInChI=1S/C18H18N4O2/c1-12(2)17(23)22-14-10-19-16-15(14)18(21-11-20-16)24-9-8-13-6-4-3-5-7-13/h3-7,10-11H,1,8-9H2,2H3,(H,22,23)(H,19,20,21)
InChIKeyRDCFZFUFFVHXDP-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.09
Rot. Bonds6

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

2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 118236693) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID118236693
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1c[nH]c2ncnc(OCCc3ccccc3)c12
InChIInChI=1S/C18H18N4O2/c1-12(2)17(23)22-14-10-19-16-15(14)18(21-11-20-16)24-9-8-13-6-4-3-5-7-13/h3-7,10-11H,1,8-9H2,2H3,(H,22,23)(H,19,20,21)
InChIKeyRDCFZFUFFVHXDP-UHFFFAOYSA-N
XLogP3.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 118236693) is 2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is C=C(C)C(=O)Nc1c[nH]c2ncnc(OCCc3ccccc3)c12.
What is the InChIKey of 2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is RDCFZFUFFVHXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12(2)17(23)22-14-10-19-16-15(14)18(21-11-20-16)24-9-8-13-6-4-3-5-7-13/h3-7,10-11H,1,8-9H2,2H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 322.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 118236693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).