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

C24H21F2N5O2 — CID 118341442

IUPAC2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCCC1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CCNC1=O
InChIInChI=1S/C24H21F2N5O2/c1-2-24(10-11-27-23(24)33)13-6-8-14(9-7-13)29-21-19-17(12-28-22(19)32)30-20(31-21)18-15(25)4-3-5-16(18)26/h3-9H,2,10-12H2,1H3,(H,27,33)(H,28,32)(H,29,30,31)
InChIKeyJXQDNSKUUQIIFZ-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.58
Rot. Bonds5

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

2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118341442) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118341442
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCCC1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CCNC1=O
InChIInChI=1S/C24H21F2N5O2/c1-2-24(10-11-27-23(24)33)13-6-8-14(9-7-13)29-21-19-17(12-28-22(19)32)30-20(31-21)18-15(25)4-3-5-16(18)26/h3-9H,2,10-12H2,1H3,(H,27,33)(H,28,32)(H,29,30,31)
InChIKeyJXQDNSKUUQIIFZ-UHFFFAOYSA-N
XLogP3.58
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(3-ethyl-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-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118341442) is 2-(2,6-difluorophenyl)-4-[4-(3-ethyl-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-ethyl-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-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CCC1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CCNC1=O.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is JXQDNSKUUQIIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c1-2-24(10-11-27-23(24)33)13-6-8-14(9-7-13)29-21-19-17(12-28-22(19)32)30-20(31-21)18-15(25)4-3-5-16(18)26/h3-9H,2,10-12H2,1H3,(H,27,33)(H,28,32)(H,29,30,31).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 449.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-(3-ethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118341442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).