1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C27H23F3N6O2 — CID 69230826

IUPAC1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2[nH]c(-c3cnn(Cc4ccccc4C(F)(F)F)c3)cc2n(C2CCC2)c(=O)n1Cc1ccncc1
InChIInChI=1S/C27H23F3N6O2/c28-27(29,30)21-7-2-1-4-18(21)15-34-16-19(13-32-34)22-12-23-24(33-22)25(37)35(14-17-8-10-31-11-9-17)26(38)36(23)20-5-3-6-20/h1-2,4,7-13,16,20,33H,3,5-6,14-15H2
InChIKeyDRAGTNSVFZVMGJ-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.59
Rot. Bonds6

About 1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 69230826) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID69230826
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2[nH]c(-c3cnn(Cc4ccccc4C(F)(F)F)c3)cc2n(C2CCC2)c(=O)n1Cc1ccncc1
InChIInChI=1S/C27H23F3N6O2/c28-27(29,30)21-7-2-1-4-18(21)15-34-16-19(13-32-34)22-12-23-24(33-22)25(37)35(14-17-8-10-31-11-9-17)26(38)36(23)20-5-3-6-20/h1-2,4,7-13,16,20,33H,3,5-6,14-15H2
InChIKeyDRAGTNSVFZVMGJ-UHFFFAOYSA-N
XLogP4.59
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1-benzylpyrazol-4-yl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11326776
3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 91555825
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182498
1-(2-methylpropyl)-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182676
1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69180303
5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 90970202
3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182679
4-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyridine
CID 95545419
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one
CID 15908030
3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 166372333
1-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-methoxy-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-2-one
CID 139333917
1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79270338

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 69230826) is 1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is O=c1c2[nH]c(-c3cnn(Cc4ccccc4C(F)(F)F)c3)cc2n(C2CCC2)c(=O)n1Cc1ccncc1.
What is the InChIKey of 1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DRAGTNSVFZVMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c28-27(29,30)21-7-2-1-4-18(21)15-34-16-19(13-32-34)22-12-23-24(33-22)25(37)35(14-17-8-10-31-11-9-17)26(38)36(23)20-5-3-6-20/h1-2,4,7-13,16,20,33H,3,5-6,14-15H2.
What are the key properties of 1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 520.52 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 69230826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).