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

C21H24FN5O3 — CID 134164141

IUPAC4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(OCCF)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C21H24FN5O3/c1-21(7-8-21)27-18-15(17(23)24-12-25-18)16(20(27)30-10-9-22)19(28)26-14-5-3-13(4-6-14)11-29-2/h3-6,12H,7-11H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyUHTBJVSQAGMRSD-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.27
Rot. Bonds8

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

4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164141) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134164141
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(OCCF)n(C3(C)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C21H24FN5O3/c1-21(7-8-21)27-18-15(17(23)24-12-25-18)16(20(27)30-10-9-22)19(28)26-14-5-3-13(4-6-14)11-29-2/h3-6,12H,7-11H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyUHTBJVSQAGMRSD-UHFFFAOYSA-N
XLogP3.27
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164141) is 4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2c(OCCF)n(C3(C)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is UHTBJVSQAGMRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-21(7-8-21)27-18-15(17(23)24-12-25-18)16(20(27)30-10-9-22)19(28)26-14-5-3-13(4-6-14)11-29-2/h3-6,12H,7-11H2,1-2H3,(H,26,28)(H2,23,24,25).
What are the key properties of 4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).