5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

C26H28F2N4O2 — CID 67890385

IUPAC5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)cc21
InChIInChI=1S/C26H28F2N4O2/c1-17(2)14-32-21-16-31(15-18-10-12-19(13-11-18)26(3,27)28)23(29-20-8-6-5-7-9-20)22(21)24(33)30(4)25(32)34/h5-13,16-17,29H,14-15H2,1-4H3
InChIKeyKXGFFWPPPOMHFX-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.06
Rot. Bonds7

About 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 67890385) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID67890385
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)cc21
InChIInChI=1S/C26H28F2N4O2/c1-17(2)14-32-21-16-31(15-18-10-12-19(13-11-18)26(3,27)28)23(29-20-8-6-5-7-9-20)22(21)24(33)30(4)25(32)34/h5-13,16-17,29H,14-15H2,1-4H3
InChIKeyKXGFFWPPPOMHFX-UHFFFAOYSA-N
XLogP5.06
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-(6-((3R,5S)-3,5-dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135905416
6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341355
2-(2,6-Difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341404
4-[8-amino-3-[(1R,3S)-3-carbamoylcyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137639720
2-(2,6-Difluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 168284796
1,3-dimethyl-5-(4-methylphenyl)-6-(pyridin-2-ylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 664496
6-benzyl-1,3-dimethyl-5-(4-methylphenyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 1992652
Biphenyl-4-carboxylic acid [6-(3-methylamino-pyrrolidin-1-yl)-pyridin-3-yl]-amide
CID 11610423
N-(2-((dimethylamino)methyl)imidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 45267561
N-(2-((N-methylacetamido)methyl)imidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 45270139
4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 57392648
4-(3-(Cyclohexylmethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-B]pyrazin-5-YL)benzamide
CID 57401331

Frequently Asked Questions

What is the IUPAC name of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 67890385) is 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C(C)(F)F)cc3)cc21.
What is the InChIKey of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is KXGFFWPPPOMHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-17(2)14-32-21-16-31(15-18-10-12-19(13-11-18)26(3,27)28)23(29-20-8-6-5-7-9-20)22(21)24(33)30(4)25(32)34/h5-13,16-17,29H,14-15H2,1-4H3.
What are the key properties of 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 466.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 67890385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).