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

C29H42N6O2 — CID 145197174

IUPACethane;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
SMILESC=C.CC.COC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2c2ncc(N3CCN(C)CC3)cn2)c1C
InChIInChI=1S/C25H32N6O2.C2H6.C2H4/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;2*1-2/h12,14-15H,6-11,13H2,1-5H3;1-2H3;1-2H2
InChIKeyKFCQGBVQHVIVKA-UHFFFAOYSA-N
MW506.70 g/mol
LogP4.80
Rot. Bonds4

About 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

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 (PubChem CID 145197174) has the molecular formula C29H42N6O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID145197174
Molecular FormulaC29H42N6O2
Molecular Weight506.70 g/mol
Exact Mass506.34
IUPAC Nameethane;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
SMILESC=C.CC.COC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2c2ncc(N3CCN(C)CC3)cn2)c1C
InChIInChI=1S/C25H32N6O2.C2H6.C2H4/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;2*1-2/h12,14-15H,6-11,13H2,1-5H3;1-2H3;1-2H2
InChIKeyKFCQGBVQHVIVKA-UHFFFAOYSA-N
XLogP4.80
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.70
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C.CC.COC(=O)Cc1c(C)c2c3c(cc(C)n3CCN2c2ncc(N3CCN(C)CC3)cn2)c1C.
What is the InChIKey of 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?
The InChIKey is KFCQGBVQHVIVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2.C2H6.C2H4/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;2*1-2/h12,14-15H,6-11,13H2,1-5H3;1-2H3;1-2H2.
What are the key properties of 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?
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 has a molecular weight of 506.70 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145197174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).