5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid

C19H16FN5O3 — CID 171055977

IUPAC5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid
SMILESNc1nccc(-c2cnc(NCc3ccc(F)c(C(=O)O)c3)c3c2OCC3)n1
InChIInChI=1S/C19H16FN5O3/c20-14-2-1-10(7-12(14)18(26)27)8-23-17-11-4-6-28-16(11)13(9-24-17)15-3-5-22-19(21)25-15/h1-3,5,7,9H,4,6,8H2,(H,23,24)(H,26,27)(H2,21,22,25)
InChIKeyFIDRODJMFVQOEL-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.51
Rot. Bonds5

About 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid

5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid (PubChem CID 171055977) has the molecular formula C19H16FN5O3 and a molecular weight of 381.37 g/mol. Its IUPAC name is 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid
PubChem CID171055977
Molecular FormulaC19H16FN5O3
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC Name5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid
SMILESNc1nccc(-c2cnc(NCc3ccc(F)c(C(=O)O)c3)c3c2OCC3)n1
InChIInChI=1S/C19H16FN5O3/c20-14-2-1-10(7-12(14)18(26)27)8-23-17-11-4-6-28-16(11)13(9-24-17)15-3-5-22-19(21)25-15/h1-3,5,7,9H,4,6,8H2,(H,23,24)(H,26,27)(H2,21,22,25)
InChIKeyFIDRODJMFVQOEL-UHFFFAOYSA-N
XLogP2.51
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid (CID 171055977) is 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid is Nc1nccc(-c2cnc(NCc3ccc(F)c(C(=O)O)c3)c3c2OCC3)n1.
What is the InChIKey of 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid?
The InChIKey is FIDRODJMFVQOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3/c20-14-2-1-10(7-12(14)18(26)27)8-23-17-11-4-6-28-16(11)13(9-24-17)15-3-5-22-19(21)25-15/h1-3,5,7,9H,4,6,8H2,(H,23,24)(H,26,27)(H2,21,22,25).
What are the key properties of 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid?
5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid has a molecular weight of 381.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 171055977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).