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

C25H23F2N5O3 — CID 166987625

IUPAC2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(=O)N4CCCC(O)C4)cc3)c21
InChIInChI=1S/C25H23F2N5O3/c26-17-4-1-5-18(27)21(17)23-30-19-12-28-25(35)22(19)24(31-23)29-15-8-6-14(7-9-15)11-20(34)32-10-2-3-16(33)13-32/h1,4-9,16,33H,2-3,10-13H2,(H,28,35)(H,29,30,31)
InChIKeyUGVPBDUHMBGQAL-UHFFFAOYSA-N
MW479.49 g/mol
LogP2.93
Rot. Bonds5

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

2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 166987625) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID166987625
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(=O)N4CCCC(O)C4)cc3)c21
InChIInChI=1S/C25H23F2N5O3/c26-17-4-1-5-18(27)21(17)23-30-19-12-28-25(35)22(19)24(31-23)29-15-8-6-14(7-9-15)11-20(34)32-10-2-3-16(33)13-32/h1,4-9,16,33H,2-3,10-13H2,(H,28,35)(H,29,30,31)
InChIKeyUGVPBDUHMBGQAL-UHFFFAOYSA-N
XLogP2.93
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 118347875
2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118347956
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone
CID 137071465
2-(2,6-difluorophenyl)-4-[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118382578
2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118347786
1-[(3R)-3-hydroxypiperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 93040634
2-(4-fluorophenyl)-1-[3-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110893860
2-[4-(difluoromethoxy)phenyl]-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43393280
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 166988982
1-(3-hydroxypiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 43391540
2-(3-aminophenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 62499989

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 166987625) is 2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(=O)N4CCCC(O)C4)cc3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is UGVPBDUHMBGQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c26-17-4-1-5-18(27)21(17)23-30-19-12-28-25(35)22(19)24(31-23)29-15-8-6-14(7-9-15)11-20(34)32-10-2-3-16(33)13-32/h1,4-9,16,33H,2-3,10-13H2,(H,28,35)(H,29,30,31).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 479.49 g/mol, XLogP of 2.93, 5 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-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 166987625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).