3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol

C17H11F3N4O3 — CID 22060617

IUPAC3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(F)c(Nc3cc4c(F)c(F)c3OCO4)n2)c1
InChIInChI=1S/C17H11F3N4O3/c18-10-6-21-17(22-8-2-1-3-9(25)4-8)24-16(10)23-11-5-12-13(19)14(20)15(11)27-7-26-12/h1-6,25H,7H2,(H2,21,22,23,24)
InChIKeyAPVHSAKLCXLNDO-UHFFFAOYSA-N
MW376.29 g/mol
LogP3.82
Rot. Bonds4

About 3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol

3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol (PubChem CID 22060617) has the molecular formula C17H11F3N4O3 and a molecular weight of 376.29 g/mol. Its IUPAC name is 3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol
PubChem CID22060617
Molecular FormulaC17H11F3N4O3
Molecular Weight376.29 g/mol
Exact Mass376.08
IUPAC Name3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(F)c(Nc3cc4c(F)c(F)c3OCO4)n2)c1
InChIInChI=1S/C17H11F3N4O3/c18-10-6-21-17(22-8-2-1-3-9(25)4-8)24-16(10)23-11-5-12-13(19)14(20)15(11)27-7-26-12/h1-6,25H,7H2,(H2,21,22,23,24)
InChIKeyAPVHSAKLCXLNDO-UHFFFAOYSA-N
XLogP3.82
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol (CID 22060617) is 3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol is Oc1cccc(Nc2ncc(F)c(Nc3cc4c(F)c(F)c3OCO4)n2)c1.
What is the InChIKey of 3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol?
The InChIKey is APVHSAKLCXLNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O3/c18-10-6-21-17(22-8-2-1-3-9(25)4-8)24-16(10)23-11-5-12-13(19)14(20)15(11)27-7-26-12/h1-6,25H,7H2,(H2,21,22,23,24).
What are the key properties of 3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol?
3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol has a molecular weight of 376.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 22060617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).