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

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 Name: 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
• Molecular Formula: C28H22FN9O2
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.19
• IUPAC Name: 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
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6nccnc6c5)[nH]n4)c3C(=O)N3CCC3)ccc2[nH]1
• InChI: 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)
• InChIKey: YLQNHBJHNFQHFG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 137.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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).