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

C25H17ClFN7O — CID 155308844

IUPAC6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1cc(Cl)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cn1
InChIInChI=1S/C25H17ClFN7O/c1-4-15-10-17(26)16(11-30-15)22-20(21-23(28)31-12-32-24(21)34(22)3)14-5-6-19(18(27)9-14)35-25-29-8-7-13(2)33-25/h1,5-12H,2-3H3,(H2,28,31,32)
InChIKeyZOYYPQBHBHCLQY-UHFFFAOYSA-N
MW485.91 g/mol
LogP4.94
Rot. Bonds4

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

6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155308844) has the molecular formula C25H17ClFN7O and a molecular weight of 485.91 g/mol. Its IUPAC name is 6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155308844
Molecular FormulaC25H17ClFN7O
Molecular Weight485.91 g/mol
Exact Mass485.12
IUPAC Name6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1cc(Cl)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cn1
InChIInChI=1S/C25H17ClFN7O/c1-4-15-10-17(26)16(11-30-15)22-20(21-23(28)31-12-32-24(21)34(22)3)14-5-6-19(18(27)9-14)35-25-29-8-7-13(2)33-25/h1,5-12H,2-3H3,(H2,28,31,32)
InChIKeyZOYYPQBHBHCLQY-UHFFFAOYSA-N
XLogP4.94
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155308844) is 6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1cc(Cl)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cn1.
What is the InChIKey of 6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZOYYPQBHBHCLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN7O/c1-4-15-10-17(26)16(11-30-15)22-20(21-23(28)31-12-32-24(21)34(22)3)14-5-6-19(18(27)9-14)35-25-29-8-7-13(2)33-25/h1,5-12H,2-3H3,(H2,28,31,32).
What are the key properties of 6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 485.91 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-6-ethynyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155308844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).