6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C32H28FN5O4 — CID 69182609

IUPAC6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3[nH]c(-c4cnn(Cc5ccccc5F)c4)cc3n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C32H28FN5O4/c1-41-25-11-7-21(8-12-25)17-37-29-15-28(24-16-34-36(20-24)19-23-5-3-4-6-27(23)33)35-30(29)31(39)38(32(37)40)18-22-9-13-26(42-2)14-10-22/h3-16,20,35H,17-19H2,1-2H3
InChIKeySQZDEAFIJBDRSX-UHFFFAOYSA-N
MW565.61 g/mol
LogP4.66
Rot. Bonds9

About 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 69182609) has the molecular formula C32H28FN5O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID69182609
Molecular FormulaC32H28FN5O4
Molecular Weight565.61 g/mol
Exact Mass565.21
IUPAC Name6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3[nH]c(-c4cnn(Cc5ccccc5F)c4)cc3n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C32H28FN5O4/c1-41-25-11-7-21(8-12-25)17-37-29-15-28(24-16-34-36(20-24)19-23-5-3-4-6-27(23)33)35-30(29)31(39)38(32(37)40)18-22-9-13-26(42-2)14-10-22/h3-16,20,35H,17-19H2,1-2H3
InChIKeySQZDEAFIJBDRSX-UHFFFAOYSA-N
XLogP4.66
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-1-(4-fluorobenzyl)-N3-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,7-dicarboxamide
CID 91864701
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024302
N-(6-methoxy-3-pyridinyl)-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11503616
N-(4-fluorophenyl)-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11510702
6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11576014
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(6-methoxy-3-pyridinyl)acetamide
CID 11584027
N-(4-fluorophenyl)-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11612118
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(pyridin-4-ylmethyl)acetamide
CID 11677252
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 11677313
2-[4-(2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 46837563
2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 46837704
1-(4-(1-(2,6-Difluorobenzyl)-5-((dimethylamino)methyl)-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl)-3-ethylurea
CID 118056399

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 69182609) is 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cn2c(=O)c3[nH]c(-c4cnn(Cc5ccccc5F)c4)cc3n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is SQZDEAFIJBDRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O4/c1-41-25-11-7-21(8-12-25)17-37-29-15-28(24-16-34-36(20-24)19-23-5-3-4-6-27(23)33)35-30(29)31(39)38(32(37)40)18-22-9-13-26(42-2)14-10-22/h3-16,20,35H,17-19H2,1-2H3.
What are the key properties of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 565.61 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 69182609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).