2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

C31H24F3N7O7 — CID 11399642

IUPAC2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3C(F)(F)F)OC21
InChIInChI=1S/C31H24F3N7O7/c32-31(33,34)19-11-5-4-9-17(19)29-47-22-20(13-45-26-18(28(42)43)10-6-12-35-26)46-27(23(22)48-29)41-15-38-21-24(36-14-37-25(21)41)40-30(44)39-16-7-2-1-3-8-16/h1-12,14-15,20,22-23,27,29H,13H2,(H,42,43)(H2,36,37,39,40,44)
InChIKeyNJPIRYDNDJIUNW-UHFFFAOYSA-N
MW663.57 g/mol
LogP5.04
Rot. Bonds8

About 2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 11399642) has the molecular formula C31H24F3N7O7 and a molecular weight of 663.57 g/mol. Its IUPAC name is 2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID11399642
Molecular FormulaC31H24F3N7O7
Molecular Weight663.57 g/mol
Exact Mass663.17
IUPAC Name2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3C(F)(F)F)OC21
InChIInChI=1S/C31H24F3N7O7/c32-31(33,34)19-11-5-4-9-17(19)29-47-22-20(13-45-26-18(28(42)43)10-6-12-35-26)46-27(23(22)48-29)41-15-38-21-24(36-14-37-25(21)41)40-30(44)39-16-7-2-1-3-8-16/h1-12,14-15,20,22-23,27,29H,13H2,(H,42,43)(H2,36,37,39,40,44)
InChIKeyNJPIRYDNDJIUNW-UHFFFAOYSA-N
XLogP5.04
TPSA171.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.57
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (CID 11399642) is 2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is O=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccccc3C(F)(F)F)OC21.
What is the InChIKey of 2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is NJPIRYDNDJIUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N7O7/c32-31(33,34)19-11-5-4-9-17(19)29-47-22-20(13-45-26-18(28(42)43)10-6-12-35-26)46-27(23(22)48-29)41-15-38-21-24(36-14-37-25(21)41)40-30(44)39-16-7-2-1-3-8-16/h1-12,14-15,20,22-23,27,29H,13H2,(H,42,43)(H2,36,37,39,40,44).
What are the key properties of 2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 663.57 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(phenylcarbamoylamino)purin-9-yl]-2-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 11399642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).