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

C28H31FN8O2 — CID 122520598

IUPACazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)nc4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C28H31FN8O2/c1-18-14-21-22(33-18)6-7-23(25(21)29)39-27-24(28(38)37-8-3-9-37)26(31-17-32-27)34-19-4-5-20(30-15-19)16-36-12-10-35(2)11-13-36/h4-7,14-15,17,33H,3,8-13,16H2,1-2H3,(H,31,32,34)
InChIKeyJKTYWISHEDGYRV-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.93
Rot. Bonds7

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

azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone (PubChem CID 122520598) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone
PubChem CID122520598
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)nc4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C28H31FN8O2/c1-18-14-21-22(33-18)6-7-23(25(21)29)39-27-24(28(38)37-8-3-9-37)26(31-17-32-27)34-19-4-5-20(30-15-19)16-36-12-10-35(2)11-13-36/h4-7,14-15,17,33H,3,8-13,16H2,1-2H3,(H,31,32,34)
InChIKeyJKTYWISHEDGYRV-UHFFFAOYSA-N
XLogP3.93
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
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-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone (CID 122520598) is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]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-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)nc4)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-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is JKTYWISHEDGYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-18-14-21-22(33-18)6-7-23(25(21)29)39-27-24(28(38)37-8-3-9-37)26(31-17-32-27)34-19-4-5-20(30-15-19)16-36-12-10-35(2)11-13-36/h4-7,14-15,17,33H,3,8-13,16H2,1-2H3,(H,31,32,34).
What are the key properties of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 530.61 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 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-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 122520598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).