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

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

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Related Compounds

4-N-(3-methoxyphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328061
Pyrazine-Pyridine Biheteroaryl 15
CID 5330360
N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10202829
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)quinoxalin-2-amine
CID 16748213
N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 155803647
3-{[4-(2-{[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}propan-1-ol
CID 19967010
N-(3-phenylpropyl)-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
CID 117967861
4-([1,1'-Biphenyl]-4-ylmethylamino)-7-((1-(2-(quinolin-4-ylamino)ethyl) piperidin-4-yl)methoxy)quinazoline
CID 117968550
2-[4-(4-Ethoxypyrimidin-2-yl)piperazin-1-yl]-6,7-dimethoxyquinolin-4-amine
CID 14069015
N-[2-(3-cyclopentylpropoxy)pyrimidin-5-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 162644019
(1R)-1-[7-(2-fluoro-5-propan-2-yloxyanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166629066
(4-Pyridin-4-yl-pyrimidin-2-yl)-[3-(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-amine
CID 9799152

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).