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

C25H23F2N5O3 — CID 137036875

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(oxan-4-yl)acetamide
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1)NC1CCOCC1
InChIInChI=1S/C25H23F2N5O3/c26-17-2-1-3-18(27)21(17)23-31-19-13-28-25(34)22(19)24(32-23)30-15-6-4-14(5-7-15)12-20(33)29-16-8-10-35-11-9-16/h1-7,13,16,28,34H,8-12H2,(H,29,33)(H,30,31,32)
InChIKeyXCLIYPYYQBSUAS-UHFFFAOYSA-N
MW479.49 g/mol
LogP4.19
Rot. Bonds6

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

2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(oxan-4-yl)acetamide (PubChem CID 137036875) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 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-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(oxan-4-yl)acetamide
PubChem CID137036875
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(oxan-4-yl)acetamide
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1)NC1CCOCC1
InChIInChI=1S/C25H23F2N5O3/c26-17-2-1-3-18(27)21(17)23-31-19-13-28-25(34)22(19)24(32-23)30-15-6-4-14(5-7-15)12-20(33)29-16-8-10-35-11-9-16/h1-7,13,16,28,34H,8-12H2,(H,29,33)(H,30,31,32)
InChIKeyXCLIYPYYQBSUAS-UHFFFAOYSA-N
XLogP4.19
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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
3-[4-[C-(6-fluoro-2-hydroxy-1H-indol-3-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]phenyl]-N-methylpropanamide
CID 136383149
1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone
CID 136400175
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-[4-[2-hydroxy-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]phenyl]ethanone
CID 136648226
2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 136968210
tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate
CID 137018958
2-(2,6-difluorophenyl)-4-(4-ethylanilino)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137019000
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-morpholin-4-ylethanone
CID 137019934
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-N-propylacetamide
CID 137022520
4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137028581
3-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1,3-dimethylpyrrolidin-2-one
CID 137029631

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-(oxan-4-yl)acetamide?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(oxan-4-yl)acetamide (CID 137036875) is 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(oxan-4-yl)acetamide.
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-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(oxan-4-yl)acetamide is O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1)NC1CCOCC1.
What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(oxan-4-yl)acetamide?
The InChIKey is XCLIYPYYQBSUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c26-17-2-1-3-18(27)21(17)23-31-19-13-28-25(34)22(19)24(32-23)30-15-6-4-14(5-7-15)12-20(33)29-16-8-10-35-11-9-16/h1-7,13,16,28,34H,8-12H2,(H,29,33)(H,30,31,32).
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-(oxan-4-yl)acetamide?
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(oxan-4-yl)acetamide has a molecular weight of 479.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 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-(oxan-4-yl)acetamide is sourced from PubChem (CID 137036875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).