3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile

C21H19F2N7O3 — CID 45375948

IUPAC3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F
InChIInChI=1S/C21H19F2N7O3/c1-31-15-3-2-12(9-24)8-16(15)33-20-17(23)19(27-11-28-20)30-6-4-13(5-7-30)32-21-26-10-14(22)18(25)29-21/h2-3,8,10-11,13H,4-7H2,1H3,(H2,25,26,29)
InChIKeyICZHFMLNDKXYSL-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.85
Rot. Bonds6

About 3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile

3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile (PubChem CID 45375948) has the molecular formula C21H19F2N7O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile
PubChem CID45375948
Molecular FormulaC21H19F2N7O3
Molecular Weight455.43 g/mol
Exact Mass455.15
IUPAC Name3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F
InChIInChI=1S/C21H19F2N7O3/c1-31-15-3-2-12(9-24)8-16(15)33-20-17(23)19(27-11-28-20)30-6-4-13(5-7-30)32-21-26-10-14(22)18(25)29-21/h2-3,8,10-11,13H,4-7H2,1H3,(H2,25,26,29)
InChIKeyICZHFMLNDKXYSL-UHFFFAOYSA-N
XLogP2.85
TPSA132.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile with MolForge

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Related Compounds

2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-
CID 463109
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124
GW-2580
CID 11617559
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(2-propenyloxy)phenyl)methyl)-
CID 3078601
5-[[4-Methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine
CID 11450525
5-(4-(Benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-diamine
CID 11046337
2,4-Pyrimidinediamine, 5-((4-butoxy-3-methoxyphenyl)methyl)-
CID 463111
5-[[3-Ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 11234309
5-[3-Ethoxy-4-(3-phenoxy-propoxy)-benzyl]-pyrimidine-2,4-diamine
CID 11383848
2-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879856
2-(6-(4-(4-Aminopyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879893
5-[[3-Methoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 463126

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile?
The IUPAC name of 3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile (CID 45375948) is 3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile.
What is the SMILES notation for 3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile?
The canonical SMILES for 3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile is COc1ccc(C#N)cc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F.
What is the InChIKey of 3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile?
The InChIKey is ICZHFMLNDKXYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O3/c1-31-15-3-2-12(9-24)8-16(15)33-20-17(23)19(27-11-28-20)30-6-4-13(5-7-30)32-21-26-10-14(22)18(25)29-21/h2-3,8,10-11,13H,4-7H2,1H3,(H2,25,26,29).
What are the key properties of 3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile?
3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile has a molecular weight of 455.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methoxybenzonitrile is sourced from PubChem (CID 45375948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).