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

C26H20FN7O — CID 155309073

IUPAC6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1nc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1F
InChIInChI=1S/C26H20FN7O/c1-5-20-19(27)12-18(15(3)33-20)23-21(22-24(28)30-13-31-25(22)34(23)4)16-6-8-17(9-7-16)35-26-29-11-10-14(2)32-26/h1,6-13H,2-4H3,(H2,28,30,31)
InChIKeyQHTWBQUHMWVEML-UHFFFAOYSA-N
MW465.49 g/mol
LogP4.60
Rot. Bonds4

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

6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155309073) has the molecular formula C26H20FN7O and a molecular weight of 465.49 g/mol. Its IUPAC name is 6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155309073
Molecular FormulaC26H20FN7O
Molecular Weight465.49 g/mol
Exact Mass465.17
IUPAC Name6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1nc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1F
InChIInChI=1S/C26H20FN7O/c1-5-20-19(27)12-18(15(3)33-20)23-21(22-24(28)30-13-31-25(22)34(23)4)16-6-8-17(9-7-16)35-26-29-11-10-14(2)32-26/h1,6-13H,2-4H3,(H2,28,30,31)
InChIKeyQHTWBQUHMWVEML-UHFFFAOYSA-N
XLogP4.60
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.60
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-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155309073) is 6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1nc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1F.
What is the InChIKey of 6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QHTWBQUHMWVEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O/c1-5-20-19(27)12-18(15(3)33-20)23-21(22-24(28)30-13-31-25(22)34(23)4)16-6-8-17(9-7-16)35-26-29-11-10-14(2)32-26/h1,6-13H,2-4H3,(H2,28,30,31).
What are the key properties of 6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 465.49 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-ethynyl-5-fluoro-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155309073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).