2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol

C21H16F3N5O2 — CID 22030335

IUPAC2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol
SMILESOCCOc1cccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)c1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)16-5-2-6-25-18(16)13-9-17-19(26-11-13)20(28-12-27-17)29-14-3-1-4-15(10-14)31-8-7-30/h1-6,9-12,30H,7-8H2,(H,27,28,29)
InChIKeyQMBBPTOQVYJBAX-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.22
Rot. Bonds6

About 2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol

2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol (PubChem CID 22030335) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol
PubChem CID22030335
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol
SMILESOCCOc1cccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)c1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)16-5-2-6-25-18(16)13-9-17-19(26-11-13)20(28-12-27-17)29-14-3-1-4-15(10-14)31-8-7-30/h1-6,9-12,30H,7-8H2,(H,27,28,29)
InChIKeyQMBBPTOQVYJBAX-UHFFFAOYSA-N
XLogP4.22
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol?
The IUPAC name of 2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol (CID 22030335) is 2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol.
What is the SMILES notation for 2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol?
The canonical SMILES for 2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol is OCCOc1cccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)c1.
What is the InChIKey of 2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol?
The InChIKey is QMBBPTOQVYJBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c22-21(23,24)16-5-2-6-25-18(16)13-9-17-19(26-11-13)20(28-12-27-17)29-14-3-1-4-15(10-14)31-8-7-30/h1-6,9-12,30H,7-8H2,(H,27,28,29).
What are the key properties of 2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol?
2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol has a molecular weight of 427.39 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenoxy]ethanol is sourced from PubChem (CID 22030335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).