7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one

C20H20F4N4O3 — CID 177284354

IUPAC7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)N(c2cc(F)c3c(c2)CCCO3)c2nc(CO)nc(NCC(F)(F)F)c21
InChIInChI=1S/C20H20F4N4O3/c1-19(2)14-16(25-9-20(22,23)24)26-13(8-29)27-17(14)28(18(19)30)11-6-10-4-3-5-31-15(10)12(21)7-11/h6-7,29H,3-5,8-9H2,1-2H3,(H,25,26,27)
InChIKeyPQDBCLHWMYYOEM-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.36
Rot. Bonds4

About 7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one

7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 177284354) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID177284354
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)N(c2cc(F)c3c(c2)CCCO3)c2nc(CO)nc(NCC(F)(F)F)c21
InChIInChI=1S/C20H20F4N4O3/c1-19(2)14-16(25-9-20(22,23)24)26-13(8-29)27-17(14)28(18(19)30)11-6-10-4-3-5-31-15(10)12(21)7-11/h6-7,29H,3-5,8-9H2,1-2H3,(H,25,26,27)
InChIKeyPQDBCLHWMYYOEM-UHFFFAOYSA-N
XLogP3.36
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one (CID 177284354) is 7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)N(c2cc(F)c3c(c2)CCCO3)c2nc(CO)nc(NCC(F)(F)F)c21.
What is the InChIKey of 7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is PQDBCLHWMYYOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-19(2)14-16(25-9-20(22,23)24)26-13(8-29)27-17(14)28(18(19)30)11-6-10-4-3-5-31-15(10)12(21)7-11/h6-7,29H,3-5,8-9H2,1-2H3,(H,25,26,27).
What are the key properties of 7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one?
7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 440.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 177284354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).