3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid)

C24H23F6N7O6 — CID 155863918

IUPAC3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Nc2ncnc3c2nnn3CC2CN(Cc3ccoc3)CCO2)cc1
InChIInChI=1S/C20H21N7O2.2C2HF3O2/c1-2-4-16(5-3-1)23-19-18-20(22-14-21-19)27(25-24-18)12-17-11-26(7-9-29-17)10-15-6-8-28-13-15;2*3-2(4,5)1(6)7/h1-6,8,13-14,17H,7,9-12H2,(H,21,22,23);2*(H,6,7)
InChIKeyYRTUWPIYODFBCB-UHFFFAOYSA-N
MW619.48 g/mol
LogP3.73
Rot. Bonds6

About 3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid)

3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863918) has the molecular formula C24H23F6N7O6 and a molecular weight of 619.48 g/mol. Its IUPAC name is 3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155863918
Molecular FormulaC24H23F6N7O6
Molecular Weight619.48 g/mol
Exact Mass619.16
IUPAC Name3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Nc2ncnc3c2nnn3CC2CN(Cc3ccoc3)CCO2)cc1
InChIInChI=1S/C20H21N7O2.2C2HF3O2/c1-2-4-16(5-3-1)23-19-18-20(22-14-21-19)27(25-24-18)12-17-11-26(7-9-29-17)10-15-6-8-28-13-15;2*3-2(4,5)1(6)7/h1-6,8,13-14,17H,7,9-12H2,(H,21,22,23);2*(H,6,7)
InChIKeyYRTUWPIYODFBCB-UHFFFAOYSA-N
XLogP3.73
TPSA168.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.48
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155829144
4-(furan-3-ylmethyl)-2-(6-phenyltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155831144
1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 118743986
2-[1-[[1-(furan-3-ylmethyl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154884873
(2R,3aS,7aR)-6-(furan-3-ylmethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155842193
4-(furan-3-ylmethyl)-2-[6-(4-methoxyphenyl)triazolo[1,5-a]pyridin-3-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155850841
3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3228212
(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-(furan-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 127022635
(4aR,7aR)-4-(furan-3-ylmethyl)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127022679
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849181
(3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155864196
3-[[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]methyl]benzamide
CID 95274181

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid) (CID 155863918) is 3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Nc2ncnc3c2nnn3CC2CN(Cc3ccoc3)CCO2)cc1.
What is the InChIKey of 3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YRTUWPIYODFBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2.2C2HF3O2/c1-2-4-16(5-3-1)23-19-18-20(22-14-21-19)27(25-24-18)12-17-11-26(7-9-29-17)10-15-6-8-28-13-15;2*3-2(4,5)1(6)7/h1-6,8,13-14,17H,7,9-12H2,(H,21,22,23);2*(H,6,7).
What are the key properties of 3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid)?
3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 619.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]-N-phenyltriazolo[4,5-d]pyrimidin-7-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).