azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone

C28H21F2N9O2 — CID 122521140

IUPACazetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6nccnc6c5)[nH]n4)c3C(=O)N3CCC3)cc(F)c2[nH]1
InChIInChI=1S/C28H21F2N9O2/c1-14-9-16-24(30)21(11-17(29)25(16)35-14)41-27-23(28(40)39-7-2-8-39)26(33-13-34-27)36-22-12-19(37-38-22)15-3-4-18-20(10-15)32-6-5-31-18/h3-6,9-13,35H,2,7-8H2,1H3,(H2,33,34,36,37,38)
InChIKeyDQYISKHFOFCTBK-UHFFFAOYSA-N
MW553.53 g/mol
LogP5.26
Rot. Bonds6

About azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone

azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone (PubChem CID 122521140) has the molecular formula C28H21F2N9O2 and a molecular weight of 553.53 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone
PubChem CID122521140
Molecular FormulaC28H21F2N9O2
Molecular Weight553.53 g/mol
Exact Mass553.18
IUPAC Nameazetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6nccnc6c5)[nH]n4)c3C(=O)N3CCC3)cc(F)c2[nH]1
InChIInChI=1S/C28H21F2N9O2/c1-14-9-16-24(30)21(11-17(29)25(16)35-14)41-27-23(28(40)39-7-2-8-39)26(33-13-34-27)36-22-12-19(37-38-22)15-3-4-18-20(10-15)32-6-5-31-18/h3-6,9-13,35H,2,7-8H2,1H3,(H2,33,34,36,37,38)
InChIKeyDQYISKHFOFCTBK-UHFFFAOYSA-N
XLogP5.26
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone (CID 122521140) is azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6nccnc6c5)[nH]n4)c3C(=O)N3CCC3)cc(F)c2[nH]1.
What is the InChIKey of azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone?
The InChIKey is DQYISKHFOFCTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N9O2/c1-14-9-16-24(30)21(11-17(29)25(16)35-14)41-27-23(28(40)39-7-2-8-39)26(33-13-34-27)36-22-12-19(37-38-22)15-3-4-18-20(10-15)32-6-5-31-18/h3-6,9-13,35H,2,7-8H2,1H3,(H2,33,34,36,37,38).
What are the key properties of azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone has a molecular weight of 553.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 122521140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).