[6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol

C27H21FN6O2 — CID 155287353

IUPAC[6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol
SMILESC#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(CO)ncnc3n2C)cn1
InChIInChI=1S/C27H21FN6O2/c1-5-18-10-15(2)19(12-30-18)25-23(24-21(13-35)31-14-32-26(24)34(25)4)17-6-7-22(20(28)11-17)36-27-29-9-8-16(3)33-27/h1,6-12,14,35H,13H2,2-4H3
InChIKeyBYCZKVVCTVKWAY-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.51
Rot. Bonds5

About [6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol

[6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol (PubChem CID 155287353) has the molecular formula C27H21FN6O2 and a molecular weight of 480.50 g/mol. Its IUPAC name is [6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol.

Molecular Properties

Compound Name[6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol
PubChem CID155287353
Molecular FormulaC27H21FN6O2
Molecular Weight480.50 g/mol
Exact Mass480.17
IUPAC Name[6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol
SMILESC#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(CO)ncnc3n2C)cn1
InChIInChI=1S/C27H21FN6O2/c1-5-18-10-15(2)19(12-30-18)25-23(24-21(13-35)31-14-32-26(24)34(25)4)17-6-7-22(20(28)11-17)36-27-29-9-8-16(3)33-27/h1,6-12,14,35H,13H2,2-4H3
InChIKeyBYCZKVVCTVKWAY-UHFFFAOYSA-N
XLogP4.51
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
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 [6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol?
The IUPAC name of [6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol (CID 155287353) is [6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol.
What is the SMILES notation for [6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol?
The canonical SMILES for [6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol is C#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(CO)ncnc3n2C)cn1.
What is the InChIKey of [6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol?
The InChIKey is BYCZKVVCTVKWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O2/c1-5-18-10-15(2)19(12-30-18)25-23(24-21(13-35)31-14-32-26(24)34(25)4)17-6-7-22(20(28)11-17)36-27-29-9-8-16(3)33-27/h1,6-12,14,35H,13H2,2-4H3.
What are the key properties of [6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol?
[6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol has a molecular weight of 480.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methanol is sourced from PubChem (CID 155287353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).