4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C26H23FN6O2 — CID 130384343

IUPAC4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#Cc3cncc(F)c3)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H23FN6O2/c1-26(9-10-26)33-20(8-5-17-11-18(27)13-29-12-17)21(22-23(28)30-15-31-24(22)33)25(34)32-19-6-3-16(4-7-19)14-35-2/h3-4,6-7,11-13,15H,9-10,14H2,1-2H3,(H,32,34)(H2,28,30,31)
InChIKeyRMFXVTDFUGDLOC-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.86
Rot. Bonds5

About 4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 130384343) has the molecular formula C26H23FN6O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID130384343
Molecular FormulaC26H23FN6O2
Molecular Weight470.51 g/mol
Exact Mass470.19
IUPAC Name4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#Cc3cncc(F)c3)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H23FN6O2/c1-26(9-10-26)33-20(8-5-17-11-18(27)13-29-12-17)21(22-23(28)30-15-31-24(22)33)25(34)32-19-6-3-16(4-7-19)14-35-2/h3-4,6-7,11-13,15H,9-10,14H2,1-2H3,(H,32,34)(H2,28,30,31)
InChIKeyRMFXVTDFUGDLOC-UHFFFAOYSA-N
XLogP3.86
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
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-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 130384343) is 4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2c(C#Cc3cncc(F)c3)n(C3(C)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is RMFXVTDFUGDLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2/c1-26(9-10-26)33-20(8-5-17-11-18(27)13-29-12-17)21(22-23(28)30-15-31-24(22)33)25(34)32-19-6-3-16(4-7-19)14-35-2/h3-4,6-7,11-13,15H,9-10,14H2,1-2H3,(H,32,34)(H2,28,30,31).
What are the key properties of 4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-(5-fluoro-3-pyridinyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 130384343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).