methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate

C25H32N6O2 — CID 134407248

IUPACmethyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2c2ncc(N3CCN(C)CC3)cn2)c1C
InChIInChI=1S/C25H32N6O2/c1-16-12-21-17(2)20(13-22(32)33-5)18(3)23-24(21)30(16)10-11-31(23)25-26-14-19(15-27-25)29-8-6-28(4)7-9-29/h12,14-15H,6-11,13H2,1-5H3
InChIKeyIFNNUQVBNDBYRM-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.98
Rot. Bonds4

About methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate

methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (PubChem CID 134407248) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
PubChem CID134407248
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Namemethyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2c2ncc(N3CCN(C)CC3)cn2)c1C
InChIInChI=1S/C25H32N6O2/c1-16-12-21-17(2)20(13-22(32)33-5)18(3)23-24(21)30(16)10-11-31(23)25-26-14-19(15-27-25)29-8-6-28(4)7-9-29/h12,14-15H,6-11,13H2,1-5H3
InChIKeyIFNNUQVBNDBYRM-UHFFFAOYSA-N
XLogP2.98
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate with MolForge

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Related Compounds

ethane;ethene;methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 145197174
methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 134407235
methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol
CID 145197086
acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol
CID 145197072
methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate
CID 145197319
methyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate
CID 67382772
methyl 2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetate
CID 142712818
methyl 2-[2-methyl-4-[(4-methylpiperazin-1-yl)amino]quinolin-3-yl]acetate
CID 110435937
methyl 3-[3-(4-methylpiperazin-1-yl)phenyl]sulfanylpropanoate
CID 163265357
2-methoxy-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]acetamide
CID 91967926
methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate
CID 104843535
(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134407522

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The IUPAC name of methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (CID 134407248) is methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.
What is the SMILES notation for methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The canonical SMILES for methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is COC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2c2ncc(N3CCN(C)CC3)cn2)c1C.
What is the InChIKey of methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The InChIKey is IFNNUQVBNDBYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16-12-21-17(2)20(13-22(32)33-5)18(3)23-24(21)30(16)10-11-31(23)25-26-14-19(15-27-25)29-8-6-28(4)7-9-29/h12,14-15H,6-11,13H2,1-5H3.
What are the key properties of methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate has a molecular weight of 448.57 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is sourced from PubChem (CID 134407248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).