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

C29H33FN8O2 — CID 122520594

IUPACazetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone
SMILESCCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)nc2)CC1
InChIInChI=1S/C29H33FN8O2/c1-3-36-11-13-37(14-12-36)17-20-5-8-24(31-16-20)35-27-25(29(39)38-9-4-10-38)28(33-18-32-27)40-23-7-6-22-21(26(23)30)15-19(2)34-22/h5-8,15-16,18,34H,3-4,9-14,17H2,1-2H3,(H,31,32,33,35)
InChIKeyQVWARGZXBPTPER-UHFFFAOYSA-N
MW544.64 g/mol
LogP4.32
Rot. Bonds8

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

azetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone (PubChem CID 122520594) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is azetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone
PubChem CID122520594
Molecular FormulaC29H33FN8O2
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Nameazetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone
SMILESCCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)nc2)CC1
InChIInChI=1S/C29H33FN8O2/c1-3-36-11-13-37(14-12-36)17-20-5-8-24(31-16-20)35-27-25(29(39)38-9-4-10-38)28(33-18-32-27)40-23-7-6-22-21(26(23)30)15-19(2)34-22/h5-8,15-16,18,34H,3-4,9-14,17H2,1-2H3,(H,31,32,33,35)
InChIKeyQVWARGZXBPTPER-UHFFFAOYSA-N
XLogP4.32
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.32
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-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone (CID 122520594) is azetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone is CCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)nc2)CC1.
What is the InChIKey of azetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
The InChIKey is QVWARGZXBPTPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c1-3-36-11-13-37(14-12-36)17-20-5-8-24(31-16-20)35-27-25(29(39)38-9-4-10-38)28(33-18-32-27)40-23-7-6-22-21(26(23)30)15-19(2)34-22/h5-8,15-16,18,34H,3-4,9-14,17H2,1-2H3,(H,31,32,33,35).
What are the key properties of azetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone has a molecular weight of 544.64 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methanone is sourced from PubChem (CID 122520594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).