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

C28H29FN4O3 — CID 149350603

IUPAC1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbutan-1-one
SMILESCC1=Cc2c(ccc(Oc3ccnc(Nc4cccc(C(=O)CCCN5CCOCC5)c4)n3)c2F)C1
InChIInChI=1S/C28H29FN4O3/c1-19-16-20-7-8-25(27(29)23(20)17-19)36-26-9-10-30-28(32-26)31-22-5-2-4-21(18-22)24(34)6-3-11-33-12-14-35-15-13-33/h2,4-5,7-10,17-18H,3,6,11-16H2,1H3,(H,30,31,32)
InChIKeyYFYFKEWFVBABJP-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.41
Rot. Bonds9

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

1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbutan-1-one (PubChem CID 149350603) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbutan-1-one
PubChem CID149350603
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbutan-1-one
SMILESCC1=Cc2c(ccc(Oc3ccnc(Nc4cccc(C(=O)CCCN5CCOCC5)c4)n3)c2F)C1
InChIInChI=1S/C28H29FN4O3/c1-19-16-20-7-8-25(27(29)23(20)17-19)36-26-9-10-30-28(32-26)31-22-5-2-4-21(18-22)24(34)6-3-11-33-12-14-35-15-13-33/h2,4-5,7-10,17-18H,3,6,11-16H2,1H3,(H,30,31,32)
InChIKeyYFYFKEWFVBABJP-UHFFFAOYSA-N
XLogP5.41
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-morpholin-4-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-morpholin-4-ylbutan-1-one (CID 149350603) is 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-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-morpholin-4-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-morpholin-4-ylbutan-1-one is CC1=Cc2c(ccc(Oc3ccnc(Nc4cccc(C(=O)CCCN5CCOCC5)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-morpholin-4-ylbutan-1-one?
The InChIKey is YFYFKEWFVBABJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-19-16-20-7-8-25(27(29)23(20)17-19)36-26-9-10-30-28(32-26)31-22-5-2-4-21(18-22)24(34)6-3-11-33-12-14-35-15-13-33/h2,4-5,7-10,17-18H,3,6,11-16H2,1H3,(H,30,31,32).
What are the key properties of 1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbutan-1-one?
1-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-4-morpholin-4-ylbutan-1-one has a molecular weight of 488.56 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 149350603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).