2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide

C21H18F2N6O2 — CID 137047578

IUPAC2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ccc(Nc2nc(-c3c(F)cncc3F)nc3c[nH]c(O)c23)cc1
InChIInChI=1S/C21H18F2N6O2/c1-2-25-16(30)7-11-3-5-12(6-4-11)27-20-18-15(10-26-21(18)31)28-19(29-20)17-13(22)8-24-9-14(17)23/h3-6,8-10,26,31H,2,7H2,1H3,(H,25,30)(H,27,28,29)
InChIKeyLDVURAKFCFRMGF-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.43
Rot. Bonds6

About 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide

2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide (PubChem CID 137047578) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide
PubChem CID137047578
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ccc(Nc2nc(-c3c(F)cncc3F)nc3c[nH]c(O)c23)cc1
InChIInChI=1S/C21H18F2N6O2/c1-2-25-16(30)7-11-3-5-12(6-4-11)27-20-18-15(10-26-21(18)31)28-19(29-20)17-13(22)8-24-9-14(17)23/h3-6,8-10,26,31H,2,7H2,1H3,(H,25,30)(H,27,28,29)
InChIKeyLDVURAKFCFRMGF-UHFFFAOYSA-N
XLogP3.43
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide?
The IUPAC name of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide (CID 137047578) is 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide is CCNC(=O)Cc1ccc(Nc2nc(-c3c(F)cncc3F)nc3c[nH]c(O)c23)cc1.
What is the InChIKey of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide?
The InChIKey is LDVURAKFCFRMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-2-25-16(30)7-11-3-5-12(6-4-11)27-20-18-15(10-26-21(18)31)28-19(29-20)17-13(22)8-24-9-14(17)23/h3-6,8-10,26,31H,2,7H2,1H3,(H,25,30)(H,27,28,29).
What are the key properties of 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide?
2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide has a molecular weight of 424.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3,5-difluoro-4-pyridinyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide is sourced from PubChem (CID 137047578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).