4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C20H25BrN6O — CID 143691340

IUPAC4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCCN1CCC(Nc2nc(N)c(Br)c(Oc3c(C)cc(C#N)cc3C)n2)CC1
InChIInChI=1S/C20H25BrN6O/c1-4-27-7-5-15(6-8-27)24-20-25-18(23)16(21)19(26-20)28-17-12(2)9-14(11-22)10-13(17)3/h9-10,15H,4-8H2,1-3H3,(H3,23,24,25,26)
InChIKeyKJQQLFFRVBAJEN-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.00
Rot. Bonds5

About 4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 143691340) has the molecular formula C20H25BrN6O and a molecular weight of 445.37 g/mol. Its IUPAC name is 4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID143691340
Molecular FormulaC20H25BrN6O
Molecular Weight445.37 g/mol
Exact Mass444.13
IUPAC Name4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCCN1CCC(Nc2nc(N)c(Br)c(Oc3c(C)cc(C#N)cc3C)n2)CC1
InChIInChI=1S/C20H25BrN6O/c1-4-27-7-5-15(6-8-27)24-20-25-18(23)16(21)19(26-20)28-17-12(2)9-14(11-22)10-13(17)3/h9-10,15H,4-8H2,1-3H3,(H3,23,24,25,26)
InChIKeyKJQQLFFRVBAJEN-UHFFFAOYSA-N
XLogP4.00
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 143691340) is 4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is CCN1CCC(Nc2nc(N)c(Br)c(Oc3c(C)cc(C#N)cc3C)n2)CC1.
What is the InChIKey of 4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is KJQQLFFRVBAJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6O/c1-4-27-7-5-15(6-8-27)24-20-25-18(23)16(21)19(26-20)28-17-12(2)9-14(11-22)10-13(17)3/h9-10,15H,4-8H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 445.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 143691340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).