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

C27H19F3N6O — CID 155310354

IUPAC4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine
SMILESC#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C(F)F)ncnc3n2C)cn1
InChIInChI=1S/C27H19F3N6O/c1-5-17-10-14(2)18(12-32-17)24-21(22-23(25(29)30)33-13-34-26(22)36(24)4)16-6-7-20(19(28)11-16)37-27-31-9-8-15(3)35-27/h1,6-13,25H,2-4H3
InChIKeyAELJUCUIMUXJSO-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.95
Rot. Bonds5

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

4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine (PubChem CID 155310354) has the molecular formula C27H19F3N6O and a molecular weight of 500.48 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine
PubChem CID155310354
Molecular FormulaC27H19F3N6O
Molecular Weight500.48 g/mol
Exact Mass500.16
IUPAC Name4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine
SMILESC#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C(F)F)ncnc3n2C)cn1
InChIInChI=1S/C27H19F3N6O/c1-5-17-10-14(2)18(12-32-17)24-21(22-23(25(29)30)33-13-34-26(22)36(24)4)16-6-7-20(19(28)11-16)37-27-31-9-8-15(3)35-27/h1,6-13,25H,2-4H3
InChIKeyAELJUCUIMUXJSO-UHFFFAOYSA-N
XLogP5.95
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine (CID 155310354) is 4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine is C#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(C(F)F)ncnc3n2C)cn1.
What is the InChIKey of 4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine?
The InChIKey is AELJUCUIMUXJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O/c1-5-17-10-14(2)18(12-32-17)24-21(22-23(25(29)30)33-13-34-26(22)36(24)4)16-6-7-20(19(28)11-16)37-27-31-9-8-15(3)35-27/h1,6-13,25H,2-4H3.
What are the key properties of 4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine?
4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine has a molecular weight of 500.48 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155310354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).