2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide

C25H25F2N5O2 — CID 137022520

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide
SMILESCCCN(CC)C(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1
InChIInChI=1S/C25H25F2N5O2/c1-3-12-32(4-2)20(33)13-15-8-10-16(11-9-15)29-24-22-19(14-28-25(22)34)30-23(31-24)21-17(26)6-5-7-18(21)27/h5-11,14,28,34H,3-4,12-13H2,1-2H3,(H,29,30,31)
InChIKeyGKHKYXKPKYDPRC-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.15
Rot. Bonds8

About 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide

2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide (PubChem CID 137022520) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide
PubChem CID137022520
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide
SMILESCCCN(CC)C(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1
InChIInChI=1S/C25H25F2N5O2/c1-3-12-32(4-2)20(33)13-15-8-10-16(11-9-15)29-24-22-19(14-28-25(22)34)30-23(31-24)21-17(26)6-5-7-18(21)27/h5-11,14,28,34H,3-4,12-13H2,1-2H3,(H,29,30,31)
InChIKeyGKHKYXKPKYDPRC-UHFFFAOYSA-N
XLogP5.15
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate
CID 164617336
Methyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate
CID 164627102
2-(Ethylamino)-6-(4-ethylphenyl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155542594
6-[2-(4-Fluorophenyl)ethyl]-2-(methylamino)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155544389
2-[3-[(4-Fluorophenyl)methylamino]-2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-6-yl]acetamide
CID 24821581
4,4,4-trifluoro-3-hydroxy-1-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
CID 67669587
N-[4-[6-(cyclohexanecarbonylamino)-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-2-fluoro-4-hydroxybenzamide
CID 71130309
3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyrazin-2-ylpropanamide
CID 90740439
1-[4-[6-Ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90805381
1-[4-[4-[1-(4-Fluorophenyl)propan-2-ylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91477565
N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
CID 91541281
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-hydroxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445526

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide (CID 137022520) is 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide.
What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide is CCCN(CC)C(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1.
What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide?
The InChIKey is GKHKYXKPKYDPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-3-12-32(4-2)20(33)13-15-8-10-16(11-9-15)29-24-22-19(14-28-25(22)34)30-23(31-24)21-17(26)6-5-7-18(21)27/h5-11,14,28,34H,3-4,12-13H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide?
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide has a molecular weight of 465.50 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide is sourced from PubChem (CID 137022520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).