1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one

C29H31FN4O2 — CID 157372280

IUPAC1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one
SMILESCC1=Cc2c(ccc(Oc3ccnc(Nc4cccc(C(=O)CCCN5CCCCC5)c4)n3)c2F)C1
InChIInChI=1S/C29H31FN4O2/c1-20-17-21-10-11-26(28(30)24(21)18-20)36-27-12-13-31-29(33-27)32-23-8-5-7-22(19-23)25(35)9-6-16-34-14-3-2-4-15-34/h5,7-8,10-13,18-19H,2-4,6,9,14-17H2,1H3,(H,31,32,33)
InChIKeyBJXFNWJMPYQFPP-UHFFFAOYSA-N
MW486.59 g/mol
LogP6.56
Rot. Bonds9

About 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one

1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one (PubChem CID 157372280) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one
PubChem CID157372280
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one
SMILESCC1=Cc2c(ccc(Oc3ccnc(Nc4cccc(C(=O)CCCN5CCCCC5)c4)n3)c2F)C1
InChIInChI=1S/C29H31FN4O2/c1-20-17-21-10-11-26(28(30)24(21)18-20)36-27-12-13-31-29(33-27)32-23-8-5-7-22(19-23)25(35)9-6-16-34-14-3-2-4-15-34/h5,7-8,10-13,18-19H,2-4,6,9,14-17H2,1H3,(H,31,32,33)
InChIKeyBJXFNWJMPYQFPP-UHFFFAOYSA-N
XLogP6.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one?
The IUPAC name of 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one (CID 157372280) is 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one?
The canonical SMILES for 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one is CC1=Cc2c(ccc(Oc3ccnc(Nc4cccc(C(=O)CCCN5CCCCC5)c4)n3)c2F)C1.
What is the InChIKey of 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one?
The InChIKey is BJXFNWJMPYQFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-20-17-21-10-11-26(28(30)24(21)18-20)36-27-12-13-31-29(33-27)32-23-8-5-7-22(19-23)25(35)9-6-16-34-14-3-2-4-15-34/h5,7-8,10-13,18-19H,2-4,6,9,14-17H2,1H3,(H,31,32,33).
What are the key properties of 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one?
1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one has a molecular weight of 486.59 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 157372280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).