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

C23H20F2N6O2 — CID 137029794

IUPACN-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1)NC1CNC1
InChIInChI=1S/C23H20F2N6O2/c24-15-2-1-3-16(25)19(15)21-30-17-11-27-23(33)20(17)22(31-21)29-13-6-4-12(5-7-13)8-18(32)28-14-9-26-10-14/h1-7,11,14,26-27,33H,8-10H2,(H,28,32)(H,29,30,31)
InChIKeyZZHLQWQKFVSWBO-UHFFFAOYSA-N
MW450.45 g/mol
LogP2.98
Rot. Bonds6

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

N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 137029794) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID137029794
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC NameN-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESO=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1)NC1CNC1
InChIInChI=1S/C23H20F2N6O2/c24-15-2-1-3-16(25)19(15)21-30-17-11-27-23(33)20(17)22(31-21)29-13-6-4-12(5-7-13)8-18(32)28-14-9-26-10-14/h1-7,11,14,26-27,33H,8-10H2,(H,28,32)(H,29,30,31)
InChIKeyZZHLQWQKFVSWBO-UHFFFAOYSA-N
XLogP2.98
TPSA114.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 137029794) is N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide is O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1)NC1CNC1.
What is the InChIKey of N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is ZZHLQWQKFVSWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c24-15-2-1-3-16(25)19(15)21-30-17-11-27-23(33)20(17)22(31-21)29-13-6-4-12(5-7-13)8-18(32)28-14-9-26-10-14/h1-7,11,14,26-27,33H,8-10H2,(H,28,32)(H,29,30,31).
What are the key properties of N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 450.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 137029794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).