3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one

C33H31F2N5O4 — CID 137024756

IUPAC3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CC(C)(C)NC5=O)cc4)c3c2O)c(OC)c1
InChIInChI=1S/C33H31F2N5O4/c1-33(2)15-22(31(41)39-33)18-8-11-20(12-9-18)36-30-28-25(37-29(38-30)27-23(34)6-5-7-24(27)35)17-40(32(28)42)16-19-10-13-21(43-3)14-26(19)44-4/h5-14,17,22,42H,15-16H2,1-4H3,(H,39,41)(H,36,37,38)
InChIKeyIMYCANUHHGLYSA-UHFFFAOYSA-N
MW599.64 g/mol
LogP6.27
Rot. Bonds8

About 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one

3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one (PubChem CID 137024756) has the molecular formula C33H31F2N5O4 and a molecular weight of 599.64 g/mol. Its IUPAC name is 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one
PubChem CID137024756
Molecular FormulaC33H31F2N5O4
Molecular Weight599.64 g/mol
Exact Mass599.23
IUPAC Name3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CC(C)(C)NC5=O)cc4)c3c2O)c(OC)c1
InChIInChI=1S/C33H31F2N5O4/c1-33(2)15-22(31(41)39-33)18-8-11-20(12-9-18)36-30-28-25(37-29(38-30)27-23(34)6-5-7-24(27)35)17-40(32(28)42)16-19-10-13-21(43-3)14-26(19)44-4/h5-14,17,22,42H,15-16H2,1-4H3,(H,39,41)(H,36,37,38)
InChIKeyIMYCANUHHGLYSA-UHFFFAOYSA-N
XLogP6.27
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one with MolForge

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Related Compounds

(6R)-6-(1-(4-(2-fluoro-3-methoxyphenoxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)hexahydroindolizin-3(2H)-one
CID 135338418
Cyclopentyl-[4-[2-(2-hydroxy-4-methoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]methanone
CID 168272672
4-(4-(1-(2-(Dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)-7-(2,4-dimethoxybenzyl)-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one
CID 67264974
4-(8-(2,4-dimethoxybenzylamino)-3-((R)-piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro benzamide
CID 71226235
4-[8-[(2,4-Dimethoxyphenyl)methylamino]-3-piperidin-3-ylimidazo[1,5-a]pyrazin-1-yl]-3-fluorobenzamide
CID 71226236
4-(8-((2,4-dimethoxybenzyl)amino)-3-((3S,6S)-6-(hydroxymethyl)piperidin-3-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 86727873
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-(3-oxo-1,5-dihydro-[1,3]oxazolo[3,4-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90303799
(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
CID 90311562
(3R)-benzyl-3-(8-(2,4-dimethoxybenzylamino)-1-(4-carbamoyl-2-fluorophenyl)imidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate
CID 90311563
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347811
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,3-dimethyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347821
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347830

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one?
The IUPAC name of 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one (CID 137024756) is 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CC(C)(C)NC5=O)cc4)c3c2O)c(OC)c1.
What is the InChIKey of 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one?
The InChIKey is IMYCANUHHGLYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O4/c1-33(2)15-22(31(41)39-33)18-8-11-20(12-9-18)36-30-28-25(37-29(38-30)27-23(34)6-5-7-24(27)35)17-40(32(28)42)16-19-10-13-21(43-3)14-26(19)44-4/h5-14,17,22,42H,15-16H2,1-4H3,(H,39,41)(H,36,37,38).
What are the key properties of 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one?
3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one has a molecular weight of 599.64 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 137024756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).