2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C27H25F2N5O3 — CID 144913307

IUPAC2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(C4CCN(C5CCOCC5)C4=O)cc3)c21
InChIInChI=1S/C27H25F2N5O3/c28-19-2-1-3-20(29)22(19)24-32-21-14-30-26(35)23(21)25(33-24)31-16-6-4-15(5-7-16)18-8-11-34(27(18)36)17-9-12-37-13-10-17/h1-7,17-18H,8-14H2,(H,30,35)(H,31,32,33)
InChIKeyLBLKKMWKSFKZPK-UHFFFAOYSA-N
MW505.53 g/mol
LogP3.90
Rot. Bonds5

About 2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 144913307) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID144913307
Molecular FormulaC27H25F2N5O3
Molecular Weight505.53 g/mol
Exact Mass505.19
IUPAC Name2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(C4CCN(C5CCOCC5)C4=O)cc3)c21
InChIInChI=1S/C27H25F2N5O3/c28-19-2-1-3-20(29)22(19)24-32-21-14-30-26(35)23(21)25(33-24)31-16-6-4-15(5-7-16)18-8-11-34(27(18)36)17-9-12-37-13-10-17/h1-7,17-18H,8-14H2,(H,30,35)(H,31,32,33)
InChIKeyLBLKKMWKSFKZPK-UHFFFAOYSA-N
XLogP3.90
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 144913307) is 2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-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-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(C4CCN(C5CCOCC5)C4=O)cc3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is LBLKKMWKSFKZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c28-19-2-1-3-20(29)22(19)24-32-21-14-30-26(35)23(21)25(33-24)31-16-6-4-15(5-7-16)18-8-11-34(27(18)36)17-9-12-37-13-10-17/h1-7,17-18H,8-14H2,(H,30,35)(H,31,32,33).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 505.53 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-[1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 144913307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).