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

C26H32FN5O4 — CID 71547153

IUPACpropan-2-yl 6-[6-[4-(dimethylcarbamoyl)-2-fluorophenoxy]-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCc1c(Oc2ccc(C(=O)N(C)C)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIInChI=1S/C26H32FN5O4/c1-14(2)35-26(34)32-19-9-17-10-20(32)12-18(11-19)31(17)23-15(3)24(29-13-28-23)36-22-7-6-16(8-21(22)27)25(33)30(4)5/h6-8,13-14,17-20H,9-12H2,1-5H3
InChIKeyVARCYYDABPMLBA-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.15
Rot. Bonds5

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

propan-2-yl 6-[6-[4-(dimethylcarbamoyl)-2-fluorophenoxy]-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (PubChem CID 71547153) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is propan-2-yl 6-[6-[4-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-2-fluorophenoxy]-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
PubChem CID71547153
Molecular FormulaC26H32FN5O4
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Namepropan-2-yl 6-[6-[4-(dimethylcarbamoyl)-2-fluorophenoxy]-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCc1c(Oc2ccc(C(=O)N(C)C)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIInChI=1S/C26H32FN5O4/c1-14(2)35-26(34)32-19-9-17-10-20(32)12-18(11-19)31(17)23-15(3)24(29-13-28-23)36-22-7-6-16(8-21(22)27)25(33)30(4)5/h6-8,13-14,17-20H,9-12H2,1-5H3
InChIKeyVARCYYDABPMLBA-UHFFFAOYSA-N
XLogP4.15
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[6-[4-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-2-fluorophenoxy]-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (CID 71547153) is propan-2-yl 6-[6-[4-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-2-fluorophenoxy]-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate is Cc1c(Oc2ccc(C(=O)N(C)C)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-[6-[4-(dimethylcarbamoyl)-2-fluorophenoxy]-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The InChIKey is VARCYYDABPMLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-14(2)35-26(34)32-19-9-17-10-20(32)12-18(11-19)31(17)23-15(3)24(29-13-28-23)36-22-7-6-16(8-21(22)27)25(33)30(4)5/h6-8,13-14,17-20H,9-12H2,1-5H3.
What are the key properties of propan-2-yl 6-[6-[4-(dimethylcarbamoyl)-2-fluorophenoxy]-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
propan-2-yl 6-[6-[4-(dimethylcarbamoyl)-2-fluorophenoxy]-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 4.15, 5 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-(dimethylcarbamoyl)-2-fluorophenoxy]-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate is sourced from PubChem (CID 71547153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).