5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one

C22H24F6N4O — CID 54579975

IUPAC5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCN(CCC)c1nc2c(c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cn2C)c(=O)n1C
InChIInChI=1S/C22H24F6N4O/c1-5-9-32(10-6-2)20-29-18-17(19(33)31(20)4)15(12-30(18)3)14-8-7-13(21(23,24)25)11-16(14)22(26,27)28/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyDZIJEGITCCCWMO-UHFFFAOYSA-N
MW474.45 g/mol
LogP5.60
Rot. Bonds6

About 5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one

5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 54579975) has the molecular formula C22H24F6N4O and a molecular weight of 474.45 g/mol. Its IUPAC name is 5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID54579975
Molecular FormulaC22H24F6N4O
Molecular Weight474.45 g/mol
Exact Mass474.19
IUPAC Name5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCN(CCC)c1nc2c(c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cn2C)c(=O)n1C
InChIInChI=1S/C22H24F6N4O/c1-5-9-32(10-6-2)20-29-18-17(19(33)31(20)4)15(12-30(18)3)14-8-7-13(21(23,24)25)11-16(14)22(26,27)28/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyDZIJEGITCCCWMO-UHFFFAOYSA-N
XLogP5.60
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

Imnopitant
CID 9808518
2-(dipropylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CID 11639510
2-(dibutylamino)-5-mesityl-3,7-dimethyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54580961
2-(bis(cyclopropylmethyl)amino)-5-mesityl-3,7-dimethyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54586828
2-Amino-5-(P-Tolyl)-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566676
(2,4-Dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4879345
5-(2,4-dimethylphenyl)-2-(dipropylamino)-3,7-dimethyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54580962
2-(diethylamino)-5-mesityl-3,7-dimethyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54582017
5-mesityl-3,7-dimethyl-2-(piperidin-1-yl)-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54582962
2-(dipropylamino)-5-mesityl-3,6,7-trimethyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54585865
5-(2,4-dimethylphenyl)-2-(dipropylamino)-3,6,7-trimethyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54586829
US9688661, 4-(6-Aminopyrimidin-4-yl)-1-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide (compd 256)
CID 90034360

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one (CID 54579975) is 5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one is CCCN(CCC)c1nc2c(c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cn2C)c(=O)n1C.
What is the InChIKey of 5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is DZIJEGITCCCWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N4O/c1-5-9-32(10-6-2)20-29-18-17(19(33)31(20)4)15(12-30(18)3)14-8-7-13(21(23,24)25)11-16(14)22(26,27)28/h7-8,11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 474.45 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis(trifluoromethyl)phenyl]-2-(dipropylamino)-3,7-dimethylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 54579975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).