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

C27H24FN5O2 — CID 130384340

IUPAC4-amino-6-[2-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#Cc3cccc(F)c3)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C27H24FN5O2/c1-27(12-13-27)33-21(11-8-17-4-3-5-19(28)14-17)22(23-24(29)30-16-31-25(23)33)26(34)32-20-9-6-18(7-10-20)15-35-2/h3-7,9-10,14,16H,12-13,15H2,1-2H3,(H,32,34)(H2,29,30,31)
InChIKeyVKDMNBMBGLONOF-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.46
Rot. Bonds5

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

4-amino-6-[2-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 130384340) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-amino-6-[2-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[2-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID130384340
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name4-amino-6-[2-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#Cc3cccc(F)c3)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C27H24FN5O2/c1-27(12-13-27)33-21(11-8-17-4-3-5-19(28)14-17)22(23-24(29)30-16-31-25(23)33)26(34)32-20-9-6-18(7-10-20)15-35-2/h3-7,9-10,14,16H,12-13,15H2,1-2H3,(H,32,34)(H2,29,30,31)
InChIKeyVKDMNBMBGLONOF-UHFFFAOYSA-N
XLogP4.46
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[2-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 130384340) is 4-amino-6-[2-(3-fluorophenyl)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-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[2-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2c(C#Cc3cccc(F)c3)n(C3(C)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-6-[2-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is VKDMNBMBGLONOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-27(12-13-27)33-21(11-8-17-4-3-5-19(28)14-17)22(23-24(29)30-16-31-25(23)33)26(34)32-20-9-6-18(7-10-20)15-35-2/h3-7,9-10,14,16H,12-13,15H2,1-2H3,(H,32,34)(H2,29,30,31).
What are the key properties of 4-amino-6-[2-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-6-[2-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-(3-fluorophenyl)ethynyl]-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 130384340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).