5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine

C29H25FN6O2 — CID 155309913

IUPAC5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
SMILESCOCC#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C)ncnc3n2C)cn1
InChIInChI=1S/C29H25FN6O2/c1-17-13-21(7-6-12-37-5)32-15-22(17)27-26(25-19(3)33-16-34-28(25)36(27)4)20-8-9-24(23(30)14-20)38-29-31-11-10-18(2)35-29/h8-11,13-16H,12H2,1-5H3
InChIKeyACFTZHHZTPNSNY-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.34
Rot. Bonds5

About 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine

5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine (PubChem CID 155309913) has the molecular formula C29H25FN6O2 and a molecular weight of 508.56 g/mol. Its IUPAC name is 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
PubChem CID155309913
Molecular FormulaC29H25FN6O2
Molecular Weight508.56 g/mol
Exact Mass508.20
IUPAC Name5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
SMILESCOCC#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C)ncnc3n2C)cn1
InChIInChI=1S/C29H25FN6O2/c1-17-13-21(7-6-12-37-5)32-15-22(17)27-26(25-19(3)33-16-34-28(25)36(27)4)20-8-9-24(23(30)14-20)38-29-31-11-10-18(2)35-29/h8-11,13-16H,12H2,1-5H3
InChIKeyACFTZHHZTPNSNY-UHFFFAOYSA-N
XLogP5.34
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine (CID 155309913) is 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine is COCC#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C)ncnc3n2C)cn1.
What is the InChIKey of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?
The InChIKey is ACFTZHHZTPNSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O2/c1-17-13-21(7-6-12-37-5)32-15-22(17)27-26(25-19(3)33-16-34-28(25)36(27)4)20-8-9-24(23(30)14-20)38-29-31-11-10-18(2)35-29/h8-11,13-16H,12H2,1-5H3.
What are the key properties of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine?
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine has a molecular weight of 508.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155309913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).