2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C25H23F2N5O3 — CID 118347887

IUPAC2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCOCCC1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CCNC1=O
InChIInChI=1S/C25H23F2N5O3/c1-35-12-10-25(9-11-28-24(25)34)14-5-7-15(8-6-14)30-22-20-18(13-29-23(20)33)31-21(32-22)19-16(26)3-2-4-17(19)27/h2-8H,9-13H2,1H3,(H,28,34)(H,29,33)(H,30,31,32)
InChIKeyZVDWXVIDGVCTTC-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.20
Rot. Bonds7

About 2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347887) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118347887
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCOCCC1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CCNC1=O
InChIInChI=1S/C25H23F2N5O3/c1-35-12-10-25(9-11-28-24(25)34)14-5-7-15(8-6-14)30-22-20-18(13-29-23(20)33)31-21(32-22)19-16(26)3-2-4-17(19)27/h2-8H,9-13H2,1H3,(H,28,34)(H,29,33)(H,30,31,32)
InChIKeyZVDWXVIDGVCTTC-UHFFFAOYSA-N
XLogP3.20
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118347887) is 2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is COCCC1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CCNC1=O.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is ZVDWXVIDGVCTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-35-12-10-25(9-11-28-24(25)34)14-5-7-15(8-6-14)30-22-20-18(13-29-23(20)33)31-21(32-22)19-16(26)3-2-4-17(19)27/h2-8H,9-13H2,1H3,(H,28,34)(H,29,33)(H,30,31,32).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 479.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).