3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C21H19F3N6O2 — CID 164525739

IUPAC3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESNc1nccc(-c2cnc(NCc3cccc(C(=O)NCC(F)(F)F)c3)c3c2OCC3)n1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)11-29-19(31)13-3-1-2-12(8-13)9-27-18-14-5-7-32-17(14)15(10-28-18)16-4-6-26-20(25)30-16/h1-4,6,8,10H,5,7,9,11H2,(H,27,28)(H,29,31)(H2,25,26,30)
InChIKeyCXYFCVHQYUJASD-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.96
Rot. Bonds6

About 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 164525739) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID164525739
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESNc1nccc(-c2cnc(NCc3cccc(C(=O)NCC(F)(F)F)c3)c3c2OCC3)n1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)11-29-19(31)13-3-1-2-12(8-13)9-27-18-14-5-7-32-17(14)15(10-28-18)16-4-6-26-20(25)30-16/h1-4,6,8,10H,5,7,9,11H2,(H,27,28)(H,29,31)(H2,25,26,30)
InChIKeyCXYFCVHQYUJASD-UHFFFAOYSA-N
XLogP2.96
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 164525739) is 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is Nc1nccc(-c2cnc(NCc3cccc(C(=O)NCC(F)(F)F)c3)c3c2OCC3)n1.
What is the InChIKey of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is CXYFCVHQYUJASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)11-29-19(31)13-3-1-2-12(8-13)9-27-18-14-5-7-32-17(14)15(10-28-18)16-4-6-26-20(25)30-16/h1-4,6,8,10H,5,7,9,11H2,(H,27,28)(H,29,31)(H2,25,26,30).
What are the key properties of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 444.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 164525739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).