4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine

C26H28FN5O4S — CID 71201555

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine
SMILESCc1cc2c(F)c(Oc3ccnc(Nc4cccc(OCC5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2[nH]1
InChIInChI=1S/C26H28FN5O4S/c1-17-14-21-22(29-17)6-7-23(25(21)27)36-24-8-11-28-26(31-24)30-19-4-3-5-20(15-19)35-16-18-9-12-32(13-10-18)37(2,33)34/h3-8,11,14-15,18,29H,9-10,12-13,16H2,1-2H3,(H,28,30,31)
InChIKeyUZILMZDBLDMENL-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.99
Rot. Bonds8

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine (PubChem CID 71201555) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine
PubChem CID71201555
Molecular FormulaC26H28FN5O4S
Molecular Weight525.61 g/mol
Exact Mass525.18
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine
SMILESCc1cc2c(F)c(Oc3ccnc(Nc4cccc(OCC5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2[nH]1
InChIInChI=1S/C26H28FN5O4S/c1-17-14-21-22(29-17)6-7-23(25(21)27)36-24-8-11-28-26(31-24)30-19-4-3-5-20(15-19)35-16-18-9-12-32(13-10-18)37(2,33)34/h3-8,11,14-15,18,29H,9-10,12-13,16H2,1-2H3,(H,28,30,31)
InChIKeyUZILMZDBLDMENL-UHFFFAOYSA-N
XLogP4.99
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine (CID 71201555) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine is Cc1cc2c(F)c(Oc3ccnc(Nc4cccc(OCC5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine?
The InChIKey is UZILMZDBLDMENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-17-14-21-22(29-17)6-7-23(25(21)27)36-24-8-11-28-26(31-24)30-19-4-3-5-20(15-19)35-16-18-9-12-32(13-10-18)37(2,33)34/h3-8,11,14-15,18,29H,9-10,12-13,16H2,1-2H3,(H,28,30,31).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine has a molecular weight of 525.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71201555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).