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

C27H21F2N7O4 — CID 122521093

IUPACazetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6c(c5)OCO6)[nH]n4)c3C(=O)N3CCC3)cc(F)c2[nH]1
InChIInChI=1S/C27H21F2N7O4/c1-13-7-15-23(29)20(9-16(28)24(15)32-13)40-26-22(27(37)36-5-2-6-36)25(30-11-31-26)33-21-10-17(34-35-21)14-3-4-18-19(8-14)39-12-38-18/h3-4,7-11,32H,2,5-6,12H2,1H3,(H2,30,31,33,34,35)
InChIKeyKULKIVXSQGOSJH-UHFFFAOYSA-N
MW545.51 g/mol
LogP5.05
Rot. Bonds6

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

azetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone (PubChem CID 122521093) has the molecular formula C27H21F2N7O4 and a molecular weight of 545.51 g/mol. Its IUPAC name is azetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone
PubChem CID122521093
Molecular FormulaC27H21F2N7O4
Molecular Weight545.51 g/mol
Exact Mass545.16
IUPAC Nameazetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6c(c5)OCO6)[nH]n4)c3C(=O)N3CCC3)cc(F)c2[nH]1
InChIInChI=1S/C27H21F2N7O4/c1-13-7-15-23(29)20(9-16(28)24(15)32-13)40-26-22(27(37)36-5-2-6-36)25(30-11-31-26)33-21-10-17(34-35-21)14-3-4-18-19(8-14)39-12-38-18/h3-4,7-11,32H,2,5-6,12H2,1H3,(H2,30,31,33,34,35)
InChIKeyKULKIVXSQGOSJH-UHFFFAOYSA-N
XLogP5.05
TPSA130.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone (CID 122521093) is azetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6c(c5)OCO6)[nH]n4)c3C(=O)N3CCC3)cc(F)c2[nH]1.
What is the InChIKey of azetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The InChIKey is KULKIVXSQGOSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O4/c1-13-7-15-23(29)20(9-16(28)24(15)32-13)40-26-22(27(37)36-5-2-6-36)25(30-11-31-26)33-21-10-17(34-35-21)14-3-4-18-19(8-14)39-12-38-18/h3-4,7-11,32H,2,5-6,12H2,1H3,(H2,30,31,33,34,35).
What are the key properties of azetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone has a molecular weight of 545.51 g/mol, XLogP of 5.05, 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-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]amino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone is sourced from PubChem (CID 122521093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).