7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione

C28H29F3N6O4 — CID 66899954

IUPAC7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(ncn2-c2ccc(OCC3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3)nc2)n(CCC)c1=O
InChIInChI=1S/C28H29F3N6O4/c1-3-11-34-25-24(26(39)35(12-4-2)27(34)40)37(17-33-25)21-9-10-22(32-14-21)41-16-18-13-23(38)36(15-18)20-7-5-19(6-8-20)28(29,30)31/h5-10,14,17-18H,3-4,11-13,15-16H2,1-2H3
InChIKeyKMHWIARMEKBZCL-UHFFFAOYSA-N
MW570.57 g/mol
LogP4.01
Rot. Bonds9

About 7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione

7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione (PubChem CID 66899954) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione
PubChem CID66899954
Molecular FormulaC28H29F3N6O4
Molecular Weight570.57 g/mol
Exact Mass570.22
IUPAC Name7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(ncn2-c2ccc(OCC3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3)nc2)n(CCC)c1=O
InChIInChI=1S/C28H29F3N6O4/c1-3-11-34-25-24(26(39)35(12-4-2)27(34)40)37(17-33-25)21-9-10-22(32-14-21)41-16-18-13-23(38)36(15-18)20-7-5-19(6-8-20)28(29,30)31/h5-10,14,17-18H,3-4,11-13,15-16H2,1-2H3
InChIKeyKMHWIARMEKBZCL-UHFFFAOYSA-N
XLogP4.01
TPSA104.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione
CID 66899955
8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69031242
4-amino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 43521061
[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate
CID 10711185
1-(6-ethoxy-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713786
3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
CID 66892244
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57429646
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712792
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 168505670
[1-[6-(diethylamino)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680793

Frequently Asked Questions

What is the IUPAC name of 7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione (CID 66899954) is 7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(ncn2-c2ccc(OCC3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3)nc2)n(CCC)c1=O.
What is the InChIKey of 7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione?
The InChIKey is KMHWIARMEKBZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-3-11-34-25-24(26(39)35(12-4-2)27(34)40)37(17-33-25)21-9-10-22(32-14-21)41-16-18-13-23(38)36(15-18)20-7-5-19(6-8-20)28(29,30)31/h5-10,14,17-18H,3-4,11-13,15-16H2,1-2H3.
What are the key properties of 7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione?
7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione has a molecular weight of 570.57 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 66899954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).