ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one

C27H47N7O — CID 163401234

IUPACethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one
SMILESCC.CC(C)C(=O)CN1CCN(C2CCC(c3cnc(N4C5CNC4CN(C)C5)nc3)CC2)CC1
InChIInChI=1S/C25H41N7O.C2H6/c1-18(2)23(33)16-30-8-10-31(11-9-30)21-6-4-19(5-7-21)20-12-27-25(28-13-20)32-22-14-26-24(32)17-29(3)15-22;1-2/h12-13,18-19,21-22,24,26H,4-11,14-17H2,1-3H3;1-2H3
InChIKeyVTDXDDMLMOFQMR-UHFFFAOYSA-N
MW485.72 g/mol
LogP2.42
Rot. Bonds6

About ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one

ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one (PubChem CID 163401234) has the molecular formula C27H47N7O and a molecular weight of 485.72 g/mol. Its IUPAC name is ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Nameethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one
PubChem CID163401234
Molecular FormulaC27H47N7O
Molecular Weight485.72 g/mol
Exact Mass485.38
IUPAC Nameethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one
SMILESCC.CC(C)C(=O)CN1CCN(C2CCC(c3cnc(N4C5CNC4CN(C)C5)nc3)CC2)CC1
InChIInChI=1S/C25H41N7O.C2H6/c1-18(2)23(33)16-30-8-10-31(11-9-30)21-6-4-19(5-7-21)20-12-27-25(28-13-20)32-22-14-26-24(32)17-29(3)15-22;1-2/h12-13,18-19,21-22,24,26H,4-11,14-17H2,1-3H3;1-2H3
InChIKeyVTDXDDMLMOFQMR-UHFFFAOYSA-N
XLogP2.42
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.72
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one?
The IUPAC name of ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one (CID 163401234) is ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one.
What is the SMILES notation for ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one?
The canonical SMILES for ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one is CC.CC(C)C(=O)CN1CCN(C2CCC(c3cnc(N4C5CNC4CN(C)C5)nc3)CC2)CC1.
What is the InChIKey of ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one?
The InChIKey is VTDXDDMLMOFQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7O.C2H6/c1-18(2)23(33)16-30-8-10-31(11-9-30)21-6-4-19(5-7-21)20-12-27-25(28-13-20)32-22-14-26-24(32)17-29(3)15-22;1-2/h12-13,18-19,21-22,24,26H,4-11,14-17H2,1-3H3;1-2H3.
What are the key properties of ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one?
ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one has a molecular weight of 485.72 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one is sourced from PubChem (CID 163401234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).