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

C28H22FN9O2 — CID 134573363

IUPACazetidin-1-yl-[4-[(4-fluoro-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)ccc2[nH]1
InChIInChI=1S/C28H22FN9O2/c1-15-11-17-18(34-15)5-6-22(25(17)29)40-27-24(28(39)38-9-2-10-38)26(32-14-33-27)35-23-13-20(36-37-23)16-3-4-19-21(12-16)31-8-7-30-19/h3-8,11-14,34H,2,9-10H2,1H3,(H2,32,33,35,36,37)
InChIKeyYLQNHBJHNFQHFG-UHFFFAOYSA-N
MW535.54 g/mol
LogP5.12
Rot. Bonds6

About azetidin-1-yl-[4-[(4-fluoro-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-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone (PubChem CID 134573363) has the molecular formula C28H22FN9O2 and a molecular weight of 535.54 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4-fluoro-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-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone
PubChem CID134573363
Molecular FormulaC28H22FN9O2
Molecular Weight535.54 g/mol
Exact Mass535.19
IUPAC Nameazetidin-1-yl-[4-[(4-fluoro-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)ccc2[nH]1
InChIInChI=1S/C28H22FN9O2/c1-15-11-17-18(34-15)5-6-22(25(17)29)40-27-24(28(39)38-9-2-10-38)26(32-14-33-27)35-23-13-20(36-37-23)16-3-4-19-21(12-16)31-8-7-30-19/h3-8,11-14,34H,2,9-10H2,1H3,(H2,32,33,35,36,37)
InChIKeyYLQNHBJHNFQHFG-UHFFFAOYSA-N
XLogP5.12
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[(4-fluoro-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-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone (CID 134573363) is azetidin-1-yl-[4-[(4-fluoro-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-fluoro-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-fluoro-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)ccc2[nH]1.
What is the InChIKey of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidin-5-yl]methanone?
The InChIKey is YLQNHBJHNFQHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN9O2/c1-15-11-17-18(34-15)5-6-22(25(17)29)40-27-24(28(39)38-9-2-10-38)26(32-14-33-27)35-23-13-20(36-37-23)16-3-4-19-21(12-16)31-8-7-30-19/h3-8,11-14,34H,2,9-10H2,1H3,(H2,32,33,35,36,37).
What are the key properties of azetidin-1-yl-[4-[(4-fluoro-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-fluoro-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 535.54 g/mol, XLogP of 5.12, 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-fluoro-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 134573363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).