2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one

C17H15N3O2 — CID 118236681

IUPAC2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1c[nH]c2ncnc(OCc3ccccc3)c12
InChIInChI=1S/C17H15N3O2/c1-11(2)15(21)13-8-18-16-14(13)17(20-10-19-16)22-9-12-6-4-3-5-7-12/h3-8,10H,1,9H2,2H3,(H,18,19,20)
InChIKeyKVMLJDVKHMZVCV-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.30
Rot. Bonds5

About 2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one

2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (PubChem CID 118236681) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
PubChem CID118236681
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1c[nH]c2ncnc(OCc3ccccc3)c12
InChIInChI=1S/C17H15N3O2/c1-11(2)15(21)13-8-18-16-14(13)17(20-10-19-16)22-9-12-6-4-3-5-7-12/h3-8,10H,1,9H2,2H3,(H,18,19,20)
InChIKeyKVMLJDVKHMZVCV-UHFFFAOYSA-N
XLogP3.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone
CID 118237033
4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal
CID 123476809
3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 123411198
2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 118236693
(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 118236827
1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 123956787
N-ethenylsulfanyl-4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-amine
CID 123388995
4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidine
CID 11253095
(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 118236734
4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 123668416
2-fluoro-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 118236895
1-(4-phenylmethoxy-1H-indol-3-yl)ethanone
CID 158905078

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (CID 118236681) is 2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is C=C(C)C(=O)c1c[nH]c2ncnc(OCc3ccccc3)c12.
What is the InChIKey of 2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The InChIKey is KVMLJDVKHMZVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11(2)15(21)13-8-18-16-14(13)17(20-10-19-16)22-9-12-6-4-3-5-7-12/h3-8,10H,1,9H2,2H3,(H,18,19,20).
What are the key properties of 2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 293.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 118236681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).