propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate

C24H26FN5O3 — CID 71546701

IUPACpropan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCc1c(Oc2ccc(C#N)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIInChI=1S/C24H26FN5O3/c1-13(2)32-24(31)30-18-7-16-8-19(30)10-17(9-18)29(16)22-14(3)23(28-12-27-22)33-21-5-4-15(11-26)6-20(21)25/h4-6,12-13,16-19H,7-10H2,1-3H3
InChIKeyFCMFGXVWZDKFCO-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.32
Rot. Bonds4

About propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate

propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (PubChem CID 71546701) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
PubChem CID71546701
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Namepropan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCc1c(Oc2ccc(C#N)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIInChI=1S/C24H26FN5O3/c1-13(2)32-24(31)30-18-7-16-8-19(30)10-17(9-18)29(16)22-14(3)23(28-12-27-22)33-21-5-4-15(11-26)6-20(21)25/h4-6,12-13,16-19H,7-10H2,1-3H3
InChIKeyFCMFGXVWZDKFCO-UHFFFAOYSA-N
XLogP4.32
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate with MolForge

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Related Compounds

2-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879856
2-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)-5-methylpyrimidin-4-yloxy)benzonitrile
CID 46879798
3-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879857
4-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879892
2-(6-(4-(4-amino-2-oxopyrimidin-1(2H)-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879995
Propan-2-yl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545699
Tert-butyl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71546853
Propan-2-yl 6-[6-[4-(dimethylcarbamoyl)-2-fluorophenoxy]-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71547153
4-[4-(4-Cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-6-(4-ethylphenoxy)pyrimidine
CID 49663955
Ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 91634842
4-(4-Fluoro-2-methylphenoxy)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine
CID 93298802
Propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11155528

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The IUPAC name of propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (CID 71546701) is propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The canonical SMILES for propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate is Cc1c(Oc2ccc(C#N)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The InChIKey is FCMFGXVWZDKFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-13(2)32-24(31)30-18-7-16-8-19(30)10-17(9-18)29(16)22-14(3)23(28-12-27-22)33-21-5-4-15(11-26)6-20(21)25/h4-6,12-13,16-19H,7-10H2,1-3H3.
What are the key properties of propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate is sourced from PubChem (CID 71546701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).