methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate

C29H38FN5O5 — CID 134823343

IUPACmethyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)c(C)n2)N(CC2CCC(C)CC2)C1=O
InChIInChI=1S/C29H38FN5O5/c1-18-6-8-20(9-7-18)16-34-24(14-26(36)35(28(34)38)17-29(3,4)27(37)39-5)33-23-12-11-22(19(2)32-23)40-25-13-10-21(30)15-31-25/h10-13,15,18,20,24H,6-9,14,16-17H2,1-5H3,(H,32,33)
InChIKeyGCNKTOLSPPWLFM-UHFFFAOYSA-N
MW555.65 g/mol
LogP5.13
Rot. Bonds9

About methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate

methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate (PubChem CID 134823343) has the molecular formula C29H38FN5O5 and a molecular weight of 555.65 g/mol. Its IUPAC name is methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate
PubChem CID134823343
Molecular FormulaC29H38FN5O5
Molecular Weight555.65 g/mol
Exact Mass555.29
IUPAC Namemethyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)c(C)n2)N(CC2CCC(C)CC2)C1=O
InChIInChI=1S/C29H38FN5O5/c1-18-6-8-20(9-7-18)16-34-24(14-26(36)35(28(34)38)17-29(3,4)27(37)39-5)33-23-12-11-22(19(2)32-23)40-25-13-10-21(30)15-31-25/h10-13,15,18,20,24H,6-9,14,16-17H2,1-5H3,(H,32,33)
InChIKeyGCNKTOLSPPWLFM-UHFFFAOYSA-N
XLogP5.13
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate (CID 134823343) is methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)c(C)n2)N(CC2CCC(C)CC2)C1=O.
What is the InChIKey of methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?
The InChIKey is GCNKTOLSPPWLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O5/c1-18-6-8-20(9-7-18)16-34-24(14-26(36)35(28(34)38)17-29(3,4)27(37)39-5)33-23-12-11-22(19(2)32-23)40-25-13-10-21(30)15-31-25/h10-13,15,18,20,24H,6-9,14,16-17H2,1-5H3,(H,32,33).
What are the key properties of methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate?
methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate has a molecular weight of 555.65 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[5-[(5-fluoro-2-pyridinyl)oxy]-6-methyl-2-pyridinyl]amino]-3-[(4-methylcyclohexyl)methyl]-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 134823343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).